Lanceolarin
PubChem CID: 5492234
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| Compound Synonyms | Lanceolarin, 15914-68-8, 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one, Biochanin-A-7-apiosyl(1-2)glucoside, Biochanin A 7-O-apiosyl-(1->6)-glucoside, 7-[(2-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one, CHEMBL1945732, DTXSID90936061, LMPK12050223, AKOS040761964, HY-125670, CS-0092965, 4H-1-Benzopyran-4-one, 7-((2-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-3-(4-methoxyphenyl)-, 5-Hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC(CC3CCCC(CCC4CCCC4)C3)CCC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OC[C@@]O)CO[C@H][C@@H]5O))OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))cccccc6))OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC(OC3CCCC(COC4CCCO4)O3)CCC21 |
| Classyfire Subclass | Isoflavonoid o-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 939.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O14 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc(OC3CCCC(COC4CCCO4)O3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGKGODYADVWBQB-NRIIMPDMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4444444444444444 |
| Rotatable Bond Count | 8.0 |
| Synonyms | lanceolarin |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)OC, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Lanceolarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 578.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.31822308780488 |
| Inchi | InChI=1S/C27H30O14/c1-36-13-4-2-12(3-5-13)15-8-37-17-7-14(6-16(29)19(17)20(15)30)40-25-23(33)22(32)21(31)18(41-25)9-38-26-24(34)27(35,10-28)11-39-26/h2-8,18,21-26,28-29,31-35H,9-11H2,1H3/t18-,21-,22+,23-,24+,25-,26-,27-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Lanceolaria (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172360481; ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Sissoo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all