Sarmentocymarin
PubChem CID: 6914702
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| Compound Synonyms | Sarmentocymarin, 98633-61-5, Sarmentocymarin [German], Sarmentogenin-D-sarmentosid, UNII-50D3OM9Y02, 3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, 50D3OM9Y02, Sarmentogenin-D-sarmentosid [German], 5-beta-Card-20(22)-enolide, 3-beta-((2,6-dideoxy-3-O-methyl-D-xylo-hexopyranosyl)oxy)-11-alpha,14-dihydroxy-, Card-20(22)-enolide, 3-[(2,6-dideoxy-3-O-methyl-beta-D-xylo-hexopyranosyl)oxy]-11,14-dihydroxy-, (3beta,5beta,11alpha)-, CARD-20(22)-ENOLIDE, 3-((2,6-DIDEOXY-3-O-METHYL-.BETA.-D-XYLO-HEXOPYRANOSYL)OXY)-11,14-DIHYDROXY-, (3.BETA.,5.BETA.,11.ALPHA.)-, 3-((3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-3-((2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one, CARD-20(22)-ENOLIDE, 3-((2,6-DIDEOXY-3-O-METHYL-BETA-D-XYLO-HEXOPYRANOSYL)OXY)-11,14-DIHYDROXY-, (3BETA,5BETA,11ALPHA)-, 5-.beta.-Card-20(22)-enolide, 3-.beta.-((2,6-dideoxy-3-O-methyl-D-xylo-hexopyranosyl)oxy)-11-.alpha.,14-dihydroxy-, HY-N9208, AKOS040762300, DA-77689, CS-0158972, Q27260786 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | CO[C@H]C[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6[C@H]O)C[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@@H]6O))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 968.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | 3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O8 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEORFFVSVUWAEY-VKZDBDJISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -4.342 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.156 |
| Synonyms | sarmentocymarin |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC(=O)OC1, CO, COC, C[C@H](OC)OC |
| Compound Name | Sarmentocymarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 534.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.081778000000003 |
| Inchi | InChI=1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-26(28)22(31)14-29(3)20(8-10-30(21,29)34)17-11-24(32)36-15-17/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23+,25+,26-,27+,28+,29-,30+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Cryptolepis Dubia (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Strophanthus Divaricatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all