[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2S,3R,4R,5R)-3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 101088312
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 512.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1CC1CCC(CC2CCC(CC3CCCCC3)C(CC3CCCCC3)C2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]CO[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@H][C@H]C)O[C@H][C@H][C@@H]6O))O))O[C@H][C@@H]OC[C@@H][C@@H]6O))O))))OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)C[C@@H]O)[C@@H][C@]6C)C[C@@H][C@@H][C@@]6C)CO)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))))))))))))))C)C))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 96.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)C(OC3CCCCO3)CO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2720.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 39.0 |
| Iupac Name | [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2S,3R,4R,5R)-3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C64H104O32 |
| Scaffold Graph Node Bond Level | O=C(OC1OCCCC1OC1CCC(OC2CC(OC3CCCCO3)C(OC3CCCCO3)CO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Inchi Key | MVARPWMMYRSKND-RGPLTPEESA-N |
| Rotatable Bond Count | 16.0 |
| Synonyms | 3-o-β-d-glucopyranosyl-28-o- [3-o-α-l-rhamnopyranosyl-4-o-β-d-glucopyranosyl-β-d- xylopyranosyl(1→4)-α-l-rhamnopyranosyl(1→2)-α-l-arabinopyranosyl]-protobassic acid (mi-saponin c), mi-saponin c |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC, CO[C@H](C)OC(C)=O |
| Compound Name | [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2S,3R,4R,5R)-3-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Exact Mass | 1384.65 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1384.65 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1385.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 39.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C64H104O32/c1-23-34(71)38(75)42(79)53(87-23)93-48-32(91-55-43(80)39(76)36(73)30(18-65)89-55)21-86-52(46(48)83)92-47-24(2)88-54(45(82)41(47)78)94-49-35(72)29(70)20-85-57(49)96-58(84)64-13-11-59(3,4)15-26(64)25-9-10-33-60(5)16-28(69)51(95-56-44(81)40(77)37(74)31(19-66)90-56)61(6,22-67)50(60)27(68)17-63(33,8)62(25,7)12-14-64/h9,23-24,26-57,65-83H,10-22H2,1-8H3/t23-,24-,26-,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-,60+,61-,62+,63+,64-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@@H]4[C@H]([C@H](CO[C@H]4OC(=O)[C@@]56CC[C@@]7(C(=CC[C@H]8[C@]7(C[C@H]([C@@H]9[C@@]8(C[C@@H]([C@@H]([C@@]9(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)O)C)[C@@H]5CC(CC6)(C)C)C)O)O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Madhuca Longifolia (Plant) Rel Props:Reference:ISBN:9788172361150