(1R,2R,5S,8R,9R,10R,13S,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-15-ene-5-carboxylic acid
PubChem CID: 101936049
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| Compound Synonyms | CHEMBL3962148 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3C(CCC4C5CCCC5CCC43)C2C1 |
| Np Classifier Class | Abeolupane triterpenoids, Lupane triterpenoids |
| Deep Smiles | O=CC=CC[C@H][C@@]5C)[C@H]CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@][C@@H]6[C@@H]CC5))C=C)C))))C=O)O))))))))))))C)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC3C(CCC4C5CCCC5CCC43)C2C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 944.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,2R,5S,8R,9R,10R,13S,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-15-ene-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H44O3 |
| Scaffold Graph Node Bond Level | C1=CC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUPQNHIGLNUBOG-XWZLEBTESA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8 |
| Logs | -5.641 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.074 |
| Synonyms | zizyberenalic acid |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CC=C(C)C=O |
| Compound Name | (1R,2R,5S,8R,9R,10R,13S,14S,18S)-15-formyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icos-15-ene-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 452.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.513809800000001 |
| Inchi | InChI=1S/C30H44O3/c1-18(2)20-10-13-30(25(32)33)15-14-27(5)21(24(20)30)8-9-23-28(27,6)12-11-22-26(3,4)16-19(17-31)29(22,23)7/h16-17,20-24H,1,8-15H2,2-7H3,(H,32,33)/t20-,21+,22-,23-,24+,27+,28+,29-,30-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C(=CC5(C)C)C=O)C)C)C(=O)O |
| Nring | 5.0 |
| 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 Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zizyphus Abyssinica (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Zizyphus Glabrata (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Zizyphus Mauritiana (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Zizyphus Mucronata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Zizyphus Nummularia (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Zizyphus Oenoplia (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Zizyphus Rugosa (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Zizyphus Vulgaris (Plant) Rel Props:Reference: