Lonchocarpic acid
PubChem CID: 54683839
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| Compound Synonyms | LONCHOCARPIC ACID, 5490-47-1, Chandanin, TDG7LQB7TF, UNII-TDG7LQB7TF, NSC307981, NSC 307981, NSC-307981, AI3-01135, DTXSID60203398, 6-hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one, 2H,8H-Benzo(1,2-b:5,4-b')dipyran-2-one, 4-hydroxy-3-(p-hydroxyphenyl)-5-methoxy-8,8-dimethyl-10-(3-methyl-2-butenyl)-, 2H,8H-Benzo[1,2-b:5,4-b']dipyran-2-one, 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-10-(3-methyl-2-butenyl)-, 2H,8H-Benzo[1,2-b:5,4-b']dipyran-2-one, 4-hydroxy-3-(p-hydroxyphenyl)-5-methoxy-8,8-dimethyl-10-(3-methyl-2-butenyl)-, 2H,8H-BENZO(1,2-B:5,4-B')DIPYRAN-2-ONE, 4-HYDROXY-3-(4-HYDROXYPHENYL)-5-METHOXY-8,8-DIMETHYL-10-(3-METHYL-2-BUTEN-1-YL)-, 2H,8H-BENZO(1,2-B:5,4-B')DIPYRAN-2-ONE, 4-HYDROXY-3-(4-HYDROXYPHENYL)-5-METHOXY-8,8-DIMETHYL-10-(3-METHYL-2-BUTENYL)-, 2H-1-BENZOPYRAN-6-ACRYLIC ACID, .BETA.,7-DIHYDROXY-.ALPHA.-(P-HYDROXYPHENYL)-5-METHOXY-2,2-DIMETHYL-8-(3-METHYL-2-BUTENYL)-, .DELTA.-LACTONE, 4-HYDROXY-3-(4-HYDROXYPHENYL)-5-METHOXY-8,8-DIMETHYL-10-(3-METHYL-2-BUTEN-1-YL)-2H,8H-BENZO(1,2-B:5,4-B')DIPYRAN-2-ONE, 6-hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano(3,2-g)chromen-8-one, Spectrum_000744, SpecPlus_000274, Spectrum2_001762, Spectrum3_001259, Spectrum4_001468, Spectrum5_000115, BSPBio_002798, KBioGR_002015, KBioSS_001224, SPECTRUM300228, DivK1c_006370, Lonchocarpic acid (Chandanin), SPBio_001623, CHEMBL1527366, SCHEMBL12062109, KBio1_001314, KBio2_001224, KBio2_003792, KBio2_006360, KBio3_002298, DTXCID60125889, CHEBI:109550, CCG-36049, LMPK12160023, AKOS004908699, SDCCGMLS-0066476.P001, NCGC00095726-01, NCGC00095726-02, NCGC00178463-01, DA-65049, NCI60_002632, HY-135164, CS-0109671, AC-776/41252592, BRD-K32049721-001-02-8, Q27188694, 2H,2-b:5,4-b']dipyran-2-one, 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-10-(3-methyl-2-butenyl)-, 2H,2-b:5,4-b']dipyran-2-one, 4-hydroxy-3-(p-hydroxyphenyl)-5-methoxy-8,8-dimethyl-10-(3-methyl-2-butenyl)-, 2H,8H-Benzo(1,2-b:5,4-b')dipyran-2-one, 4-hydroxy-3-(p-hydroxyphenyl)-5-methoxy-8,8-dimethyl-10-(3-methyl-2-butenyl)-(8CI), 2H-1-BENZOPYRAN-6-ACRYLIC ACID, BETA,7-DIHYDROXY-ALPHA-(P-HYDROXYPHENYL)-5-METHOXY-2,2-DIMETHYL-8-(3-METHYL-2-BUTENYL)-, DELTA-LACTONE, 4-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-10-(3-methyl-2-butenyl)-2H,8H-benzo[1,2-b, 4-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-10-(3-methyl-2-butenyl)-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one, 4-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-10-(3-methyl-2-butenyl)-2H,8H-pyrano[3,2-g]chromen-2-one #, 6-hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-8-pyrano[3,2-g][1]benzopyranone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCCC3CC2CC1C1CCCCC1 |
| Np Classifier Class | Pyranocoumarins |
| Deep Smiles | COccC=CCOc6ccc%10cO)ccccccc6))O)))))c=O)o6))))))CC=CC)C)))))))C)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CC3OCCCC3CC2CC1C1CCCCC1 |
| Classyfire Subclass | Hydroxyisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-7-(4-hydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H26O6 |
| Scaffold Graph Node Bond Level | O=c1oc2cc3c(cc2cc1-c1ccccc1)C=CCO3 |
| Inchi Key | QKTFIWUHGFCLHF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | lonchocarpic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Lonchocarpic acid |
| Exact Mass | 434.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 434.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)23(30-5)20-21(28)19(25(29)31-24(17)20)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)OC)C(=C(C(=O)O2)C4=CC=C(C=C4)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Derris Scandens (Plant) Rel Props:Reference:ISBN:9788185042053