Clemontanoside B
PubChem CID: 179846
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| Compound Synonyms | Clemontanoside B, 129932-83-8, Olean-12-en-28-oic acid, 3-(beta-D-glucopyranosyloxy)-, O-6-deoxy-alpha-L-mannopyranosyl-(1-6)-O-(beta-D-glucopyranosyl-(1-2))-beta-D-glucopyranosyl ester, (3beta)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 354.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CC(CCC2CCCCC2)CCC1CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOCCOCCC6O))O))COCOCC)CCC6O))O))O)))))))))OC=O)CCCCC=CCCC6C)CCCC6C)CCCC6C)C))OCOCCO))CCC6O))O))O)))))))))))))))))C6CCCC%10))C)C)))))C))))))))))CCC6O))O))O |
| Heavy Atom Count | 76.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1OC(COC2CCCCO2)CCC1OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2100.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl] 2,2,6a,6b,9,9,12a-heptamethyl-10-[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 | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C54H88O22 |
| Scaffold Graph Node Bond Level | O=C(OC1OC(COC2CCCCO2)CCC1OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Inchi Key | HNMWWBLBQZSWGD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | clemontanoside b |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)OC, COC(C)OC(C)=O |
| Compound Name | Clemontanoside B |
| Exact Mass | 1088.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1088.58 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1089.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C54H88O22/c1-23-32(57)36(61)40(65)44(70-23)69-22-28-35(60)39(64)43(75-46-42(67)38(63)34(59)27(21-56)72-46)47(73-28)76-48(68)54-17-15-49(2,3)19-25(54)24-9-10-30-51(6)13-12-31(74-45-41(66)37(62)33(58)26(20-55)71-45)50(4,5)29(51)11-14-53(30,8)52(24,7)16-18-54/h9,23,25-47,55-67H,10-22H2,1-8H3 |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)(C)C)OC9C(C(C(C(O9)CO)O)O)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 Clematis Montana (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042145