(1S,6S,11S,14R,15S,18R,19R,20R,21S)-20,21-dihydroxy-8,8,14,15,18,19-hexamethyl-23-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosa-2,4-diene-11-carboxylic acid
PubChem CID: 101690813
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C1CCC1C3CCCC12CC3 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O[C@H]C[C@]OC[C@][C@H]7O))[C@@]5C)CC[C@@]C9=CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C1CCC1C3CCCC12OC3 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,6S,11S,14R,15S,18R,19R,20R,21S)-20,21-dihydroxy-8,8,14,15,18,19-hexamethyl-23-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosa-2,4-diene-11-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H44O5 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3C4CCCC3(OC4)C2=C1 |
| Inchi Key | USYXGKNEFILPTL-IBADSESOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | mimusopsic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC1=CC=C(C)CC1, CO, COC |
| Compound Name | (1S,6S,11S,14R,15S,18R,19R,20R,21S)-20,21-dihydroxy-8,8,14,15,18,19-hexamethyl-23-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosa-2,4-diene-11-carboxylic acid |
| Exact Mass | 484.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 484.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H44O5/c1-24(2)9-13-29(23(33)34)14-11-25(3)18(19(29)15-24)7-8-21-26(25,4)10-12-28(6)27(5)17-35-30(21,28)16-20(31)22(27)32/h7-8,19-20,22,31-32H,9-17H2,1-6H3,(H,33,34)/t19-,20-,22-,25+,26+,27+,28+,29-,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC=C4[C@]2(CC[C@]5([C@@]46C[C@@H]([C@@H]([C@]5(CO6)C)O)O)C)C)(C)C)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Mimusops Elengi (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362461