Woodfordin C
PubChem CID: 16131173
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| Compound Synonyms | Woodfordin C, Woodfruticosin, 126347-63-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 807.0 |
| Hydrogen Bond Donor Count | 26.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCC(C)C2CCCCC2CC2CCC3C(C2)C(C)CCC2CC(CC(C)C4CCCCC4)C(CC(C)C4CCCCC4CC4CCC5C(C4)C(C)CC1CCCC(C)C1CCCCC15)C(CC(C)C1CCCCC1)C2CC(C)C1CCCCC13)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O=CCOC=O)cccO)ccc6OcccC=O)OCCOCCOC=O)ccOcccC=O)OCC%32OC=O)cccO)ccc6)O))O))))))))CO)COC=O)cc-c%11cc%15O))O)))cO)ccc6)O))O))))))))))))))))cO)ccc6)O))O)))))))CC6OC=O)cc-c%15cc%19O))O)))cO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))OC=O)cccO)ccc6)O))O))))))))))))))))))O))O |
| Heavy Atom Count | 123.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1COC(O)C2CCCCC2OC2CCC3C(C2)C(O)OCC2OC(OC(O)C4CCCCC4)C(OC(O)C4CCCCC4OC4CCC5C(C4)C(O)OC1CCOC(O)C1CCCCC15)C(OC(O)C1CCCCC1)C2OC(O)C1CCCCC13)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3770.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [11-formyl-4,5,6,14,20,21,22,25,26,30,31,32,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-38,58-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,28,36,39,42,56,62-nonaoxadecacyclo[38.12.5.413,27.137,41.03,8.018,23.029,34.044,49.050,54.024,60]dohexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl] 3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C75H52O48 |
| Scaffold Graph Node Bond Level | O=C(OC1COC(=O)c2ccccc2Oc2ccc3c(c2)C(=O)OCC2OC(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4Oc4ccc5c(c4)C(=O)OC1CCOC(=O)c1ccccc1-5)C(OC(=O)c1ccccc1)C2OC(=O)c1ccccc1-3)c1ccccc1 |
| Inchi Key | WDXFHUYTXOHJHZ-UHFFFAOYSA-N |
| Rotatable Bond Count | 10.0 |
| Synonyms | woodfordin c |
| Functional Groups | CC=O, CO, cC(=O)OC, cC(=O)OC(C)OC, cO, cOc |
| Compound Name | Woodfordin C |
| Exact Mass | 1720.16 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1720.16 |
| Hydrogen Bond Acceptor Count | 48.0 |
| Molecular Weight | 1721.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C75H52O48/c76-13-38-62(119-66(103)16-1-25(77)44(88)26(78)2-16)61-35(87)14-112-69(106)19-7-31(83)47(91)53(97)40(19)43-22(72(109)118-61)12-37(52(96)56(43)100)115-60-24(10-34(86)50(94)58(60)102)74(111)122-65-64(121-67(104)17-3-27(79)45(89)28(80)4-17)63-39(117-75(65)123-68(105)18-5-29(81)46(90)30(82)6-18)15-113-70(107)21-11-36(114-59-23(73(110)116-38)9-33(85)49(93)57(59)101)51(95)55(99)42(21)41-20(71(108)120-63)8-32(84)48(92)54(41)98/h1-13,35,38-39,61-65,75,77-102H,14-15H2 |
| Smiles | C1C(C2C(C(OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C(C(C(O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8OC9=C(C(=C(C(=C9)C(=O)O2)C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C15)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Woodfordia Fruticosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1963810