×
![]()
COCONUT Compound
(2R,3S,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
CNP0113190.1 · C30H48O4 · View on COCONUT ↗
2D Structure
Identifiers
| Name | (2R,3S,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid |
|---|---|
| IUPAC Name | (2~{R},3~{S},4~{R},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},11~{R},12~{S},12~{a}~{R},14~{a}~{R},14~{b}~{R})-2,3-dihydroxy-4,6~{a},6~{b},8~{a},11,12,14~{b}-heptamethyl-2,3,4~{a},5,6,7,8,9,10,11,12,12~{a},14,14~{a}-tetradecahydro-1~{H}-picene-4-carboxylic acid |
| COCONUT ID | CNP0113190.1 |
| CAS | 164920-64-3 |
| InChIKey | CAQINDLNYJDVHH-YZRPLIBHSA-N |
| InChI | InChI=1S/C30H48O4/c1-17-10-12-26(3)14-15-28(5)19(23(26)18(17)2)8-9-21-27(4)16-20(31)24(32)30(7,25(33)34)22(27)11-13-29(21,28)6/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21-,22-,23+,24-,26-,27-,28-,29-,30-/m1/s1 |
| SMILES | C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12 |
Properties
| Molecular Formula | C30H48O4 |
|---|---|
| Molecular Weight | 472.71 |
| Exact Mass | 472.35526 |
| Log P (ALogP) | 6.06 |
| TPSA | 77.76 |
| H-Bond Donors / Acceptors | 3 / 3 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.41 |
| NP-likeness | 3.21 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Triterpenoids |
| NP Class | Ursane and Taraxastane triterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Steroids and steroid derivatives |
| Chemical Subclass | Hydroxysteroids |
Reported in GR-MAPs Plants
| Boswellia serrata | as “Boswellia serrata” in COCONUT |
|---|
References (1)
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.