(1R,4S,5R,8R,9R,10R,11R,13R,14R,18S,21S)-10,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
PubChem CID: 21594251
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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 | CC1CC2CCC3C4CCC5C6CCCCC6CCC5C4CCC13C2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@]C)[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@][C@H]6CC[C@H]C6)OC7=O))))C)C))))))))))))C)))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC2CCC3C4CCC5C6CCCCC6CCC5C4CCC13C2 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 987.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,4S,5R,8R,9R,10R,11R,13R,14R,18S,21S)-10,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O5 |
| Scaffold Graph Node Bond Level | O=C1OC2CCC3C4=CCC5C6CCCCC6CCC5C4CCC13C2 |
| Inchi Key | VTORIUYQHNEHNN-MUGVOSBHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | caccigenin lactone |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)=O |
| Compound Name | (1R,4S,5R,8R,9R,10R,11R,13R,14R,18S,21S)-10,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O5/c1-25(2)13-18-17-7-8-21-26(3)14-19(32)23(33)27(4,16-31)20(26)9-10-29(21,6)28(17,5)11-12-30(18)15-22(25)35-24(30)34/h7,18-23,31-33H,8-16H2,1-6H3/t18-,19+,20+,21+,22-,23-,26-,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@]56[C@H]4CC([C@H](C5)OC6=O)(C)C)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C |
| 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 Caccinia Macranthera (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042084