Cristacarpin
PubChem CID: 126540
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| Compound Synonyms | Cristacarpin, 74515-47-2, Erythrabyssin I, Crystacarpin, (6aS,11aS)-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol, CHEBI:3917, CHEMBL454849, Erythrabissin I, 6H-Benzofuro(3,2-c)(1)benzopyran-3,6a(11aH)-diol, 9-methoxy-10-(3-methyl-2-butenyl)-, (6aS-cis)-, 6H-Benzofuro[3,2-c][1]benzopyran-3,6a(11aH)-diol, 9-methoxy-10-(3-methyl-2-butenyl)-, (6aS-cis)-, QJL3YN9QTA, 6alpha-Hydroxyphaseollidin, SCHEMBL4740053, DTXSID20996032, HY-N3642, BDBM50317430, LMPK12070114, AKOS040761540, FS-8617, DA-62503, CS-0023986, Q27106245, (6AR,11AS)-9-METHOXY-10-(3-METHYLBUT-2-ENYL)-6,11A-DIHYDRO-(1)BENZOFURO(3,2-C)CHROMENE-3,6A-DIOL, 6H-Benzofuro[3,2-c][1]benzopyran-3,6a(11aH)-diol, 9-methoxy-10-(3-methyl-2-buten-1-yl)-, (6aS,11aS)-, 9-Methoxy-10-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c][1]benzopyran-3,6a(11aH)-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | COcccccc6CC=CC)C)))))O[C@@H][C@@]5O)COcc6cccc6)O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC2C(C1)OC1C3CCCCC3OCC21 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P03372, Q92731, P10481, P0C6E9 |
| Iupac Name | (6aS,11aS)-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22O5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OC1c3ccccc3OCC21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZHPYEBFYLDGZKF-LEWJYISDSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.845 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.467 |
| Synonyms | cristacarpin, erythrabyssin i |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, cO, cOC |
| Compound Name | Cristacarpin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.915030861538462 |
| Inchi | InChI=1S/C21H22O5/c1-12(2)4-6-14-17(24-3)9-8-16-19(14)26-20-15-7-5-13(22)10-18(15)25-11-21(16,20)23/h4-5,7-10,20,22-23H,6,11H2,1-3H3/t20-,21+/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@]2(COC4=C3C=CC(=C4)O)O)OC)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Fusca (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Erythrina Poeppigiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all