Woodfordin D
PubChem CID: 16131182
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| Compound Synonyms | Woodfordin D, 137422-97-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 1180.0 |
| Hydrogen Bond Donor Count | 38.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC(CCC(C)C1CCCCC1CC1CCC2C(C1)C(C)CCCC1CC(C)C3CC(CCC32)CC2CCCCC2C(C)CC2C(CC(C)C3CCCCC3)CC3CCC(C)C4CC(CCC4C4CCCCC4C(C)CC3C2CC(C)C2CCCCC2)CC2CCCCC2C(C)CCC1CC(C)C1CCCCC1)C1CCCC(C)C2CCCCC2C2CCCCC2C(C)C1)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)Occcccc6O))O))O)))C=O)OCCCOC=O)cccO)ccc6-ccC=O)OCC%15O)))))cccc6O))O))O))))))O))O))))))))OC=O)cccO)ccc6)O))O))))))))C=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 | 179.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC(COC(O)C1CCCCC1OC1CCC2C(C1)C(O)OCCC1OC(O)C3CC(CCC32)OC2CCCCC2C(O)OC2C(OC(O)C3CCCCC3)OC3COC(O)C4CC(CCC4C4CCCCC4C(O)OC3C2OC(O)C2CCCCC2)OC2CCCCC2C(O)OCC1OC(O)C1CCCCC1)C1CCOC(O)C2CCCCC2C2CCCCC2C(O)O1)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 5850.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[11-formyl-4,5,6,14,21,22,25,26,30,31,32,46,47,48,51,52-hexadecahydroxy-9,17,35,43,55,61-hexaoxo-12,38,58-tris[(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-20-yl]oxy]-3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C109H76O70 |
| Scaffold Graph Node Bond Level | O=C(OC(COC(=O)c1ccccc1Oc1ccc2c(c1)C(=O)OCCC1OC(=O)c3cc(ccc3-2)Oc2ccccc2C(=O)OC2C(OC(=O)c3ccccc3)OC3COC(=O)c4cc(ccc4-c4ccccc4C(=O)OC3C2OC(=O)c2ccccc2)Oc2ccccc2C(=O)OCC1OC(=O)c1ccccc1)C1CCOC(=O)c2ccccc2-c2ccccc2C(=O)O1)c1ccccc1 |
| Inchi Key | WBSYRVANNCZWSX-UHFFFAOYSA-N |
| Rotatable Bond Count | 21.0 |
| Synonyms | woodfordin d |
| Functional Groups | CC=O, CO, cC(=O)OC, cC(=O)OC(C)OC, cO, cOc |
| Compound Name | Woodfordin D |
| Exact Mass | 2505.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2504.24 |
| Hydrogen Bond Acceptor Count | 70.0 |
| Molecular Weight | 2505.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C109H76O70/c110-18-55(91(174-96(150)23-1-36(112)64(128)37(113)2-23)89-50(126)20-163-100(154)27-9-44(120)68(132)77(141)58(27)59-28(103(157)172-89)10-45(121)69(133)78(59)142)169-106(160)33-12-47(123)71(135)83(147)86(33)166-52-15-30-62(81(145)75(52)139)63-32-17-54(76(140)82(63)146)168-88-35(14-49(125)73(137)85(88)149)108(162)178-95-94(177-98(152)25-5-40(116)66(130)41(117)6-25)93-57(171-109(95)179-99(153)26-7-42(118)67(131)43(119)8-26)22-165-102(156)31-16-53(74(138)80(144)61(31)60-29(104(158)176-93)11-46(122)70(134)79(60)143)167-87-34(13-48(124)72(136)84(87)148)107(161)170-56(19-111)92(90(173-105(32)159)51(127)21-164-101(30)155)175-97(151)24-3-38(114)65(129)39(115)4-24/h1-19,50-51,55-57,89-95,109,112-149H,20-22H2 |
| 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)OC1=C(C(=C(C=C1C(=O)OC(C=O)C(C1C(COC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)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:ISBN:9780387706375; ISBN:9788171360536; ISBN:9788172363093; ISBN:9788185042145