Acrovestone
PubChem CID: 159969
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| Compound Synonyms | Acrovestone, 24177-16-0, CHEBI:2440, CHEMBL488313, NSC612789, 1-(3-{1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-methylbutyl}-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl)ethan-1-one, 1-[3-{1-[3-Acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-methylbutyl}-2,4,6-trihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]ethan-1-one, Ethanone, 1-(3-(1-(3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methyl-2-butenyl)phenyl)-3-methylbutyl)-2,4,6-trihydroxy-5-(3-methyl-2-butenyl)phenyl)-, SCHEMBL1230905, DTXSID80946997, ZAA17716, BDBM50267248, NSC-612789, 1-[3-[1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methylbutyl]-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone, NCI60_004870, C09916, AK-693/21212019, Q27105669 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Dimeric phloroglucinols |
| Deep Smiles | COccCC=CC)C))))cO)ccc6C=O)C)))O))CccO)cCC=CC)C))))ccc6O))C=O)C)))O)))))CCC)C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(CC2CCCCC2)CC1 |
| Classyfire Subclass | Diphenylmethanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 918.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P09917, O14684 |
| Iupac Name | 1-[3-[1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methylbutyl]-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT956, NPT570 |
| Xlogp | 8.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H42O8 |
| Scaffold Graph Node Bond Level | c1ccc(Cc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLFWXYAHGSXKAW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4375 |
| Logs | -3.564 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.271 |
| Synonyms | acrovestone |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cO, cOC |
| Compound Name | Acrovestone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 554.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.833916000000002 |
| Inchi | InChI=1S/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3 |
| Smiles | CC(C)CC(C1=C(C(=C(C(=C1O)CC=C(C)C)O)C(=O)C)O)C2=C(C(=C(C(=C2O)CC=C(C)C)OC)C(=O)C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Acronychia Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acronychia Vestita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all