mogroside VI

General Information

Maintermmogroside VI
CAS Reg.No.(or other ID)89590-98-7
Regnum

From www.fda.gov

Computed Descriptors

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2D Structure
CID71307458
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,8R,9R,10R,11R,13R,14S,17R)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChIInChI=1S/C66H112O34/c1-24(9-13-37(63(4,5)88)98-61-55(100-59-53(87)47(81)41(75)31(21-70)94-59)49(83)43(77)33(96-61)23-90-57-51(85)45(79)39(73)29(19-68)92-57)25-15-16-64(6)34-12-10-26-27(66(34,8)35(71)17-65(25,64)7)11-14-36(62(26,2)3)97-60-54(99-58-52(86)46(80)40(74)30(20-69)93-58)48(82)42(76)32(95-60)22-89-56-50(84)44(78)38(72)28(18-67)91-56/h10,24-25,27-61,67-88H,9,11-23H2,1-8H3/t24-,25-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,64+,65-,66+/m1/s1
InChI KeyLTDANPHZAHSOBN-QYTMKXBISA-N
Canonical SMILESCC(CCC(C(C)(C)O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)C4CCC5(C4(CC(C6(C5CC=C7C6CCC(C7(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)O)C)C
Molecular FormulaC66H112O34

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight1449.588
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count34
Rotatable Bond Count23
Complexity2690.0
CACTVS Substructure Key Fingerprint A A A D c f B 8 P g A A A A A A A A A A A A A A A A A A A Y A A A A A 0 a J E i Q A A A A G C A A A A A G g A A C A A A D 1 S w g A M C C A A A B g C A A i B C A A A A A A A g A A A A C A A A A A g R E A I A A Q A i Q A A F w A A P A A P A 4 P w P g A A A A A A A A A D A A A Y A A D A A A Q A A C A A A A A = =
Topological Polar Surface Area556.0
Monoisotopic Mass1448.704
Exact Mass1448.704
XLogP3None
XLogP3-AA-5.3
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count100
Defined Atom Stereocenter Count40
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.7235
Human Intestinal AbsorptionHIA+0.6693
Caco-2 PermeabilityCaco2-0.9017
P-glycoprotein SubstrateSubstrate0.8758
P-glycoprotein InhibitorInhibitor0.6952
Non-inhibitor0.8148
Renal Organic Cation TransporterNon-inhibitor0.8183
Distribution
Subcellular localizationMitochondria0.7664
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8734
CYP450 2D6 SubstrateNon-substrate0.8747
CYP450 3A4 SubstrateSubstrate0.7176
CYP450 1A2 InhibitorNon-inhibitor0.9112
CYP450 2C9 InhibitorNon-inhibitor0.8767
CYP450 2D6 InhibitorNon-inhibitor0.9371
CYP450 2C19 InhibitorNon-inhibitor0.9161
CYP450 3A4 InhibitorNon-inhibitor0.9485
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9421
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9347
Inhibitor0.5678
AMES ToxicityNon AMES toxic0.9393
CarcinogensNon-carcinogens0.9608
Fish ToxicityHigh FHMT0.9578
Tetrahymena Pyriformis ToxicityHigh TPT0.9973
Honey Bee ToxicityHigh HBT0.8442
BiodegradationNot ready biodegradable0.9697
Acute Oral ToxicityIII0.5598
Carcinogenicity (Three-class)Non-required0.6022

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-4.5594LogS
Caco-2 Permeability-0.4849LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity3.6718LD50, mol/kg
Fish Toxicity1.2485pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9058pIGC50, ug/L

From admetSAR