[(10R,11R,13R,14R,15S)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 2-[5-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
PubChem CID: 16169194
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 744.0 |
| Hydrogen Bond Donor Count | 25.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC2C2CC(C)C3CCCCC3C3CCCCC3C(C)CC12)C1CCCC(CC2CCCCC2C(C)CC2CCCC3CC(C)C4CCCCC4C4CCCCC4C(C)CC23)C1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OC[C@H]O[C@H]OC=O)cccO)ccc6Occcccc6O))O)))C=O)O[C@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@H][C@H]%19OC=O)cccO)ccc6-ccC=O)O%14))cccc6O))O))O))))))O))O))))))))))))ccO)cc6O))O)))))))O))O))))))))))))))))))O))O)))))))[C@H][C@H][C@@H]6O))OC=O)cccO)ccc6-ccC=O)O%14))ccO)cc6O))O)))))))O))O |
| Heavy Atom Count | 112.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1OC2COC(O)C3CCCCC3C3CCCCC3C(O)OC2C2OC(O)C3CCCCC3C3CCCCC3C(O)OC12)C1CCCC(OC2CCCCC2C(O)OC2OCCC3OC(O)C4CCCCC4C4CCCCC4C(O)OC32)C1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3440.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(10R,11R,13R,14R,15S)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 2-[5-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C68H48O44 |
| Scaffold Graph Node Bond Level | O=C(OC1OC2COC(=O)c3ccccc3-c3ccccc3C(=O)OC2C2OC(=O)c3ccccc3-c3ccccc3C(=O)OC12)c1cccc(Oc2ccccc2C(=O)OC2OCCC3OC(=O)c4ccccc4-c4ccccc4C(=O)OC32)c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JTLKOBJLOBOCLO-CMZHIDETSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -3.43 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.103 |
| Synonyms | laevigatin c |
| Functional Groups | CO, cC(=O)OC, cC(=O)O[C@H](C)OC, cO, cOc |
| Compound Name | [(10R,11R,13R,14R,15S)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 2-[5-[[(1R,2S,19R,20R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1568.15 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1568.15 |
| Hydrogen Bond Acceptor Count | 44.0 |
| Molecular Weight | 1569.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -10.979888457142861 |
| Inchi | InChI=1S/C68H48O44/c69-10-29-45(86)55-57(109-64(99)17-7-25(75)42(83)50(91)35(17)33-15(62(97)107-55)5-23(73)40(81)48(33)89)67(104-29)112-66(101)19-9-27(77)44(85)52(93)53(19)103-28-2-12(1-20(70)37(28)78)59(94)111-68-58-56(108-63(98)16-6-24(74)41(82)49(90)34(16)36-18(65(100)110-58)8-26(76)43(84)51(36)92)54-30(105-68)11-102-60(95)13-3-21(71)38(79)46(87)31(13)32-14(61(96)106-54)4-22(72)39(80)47(32)88/h1-9,29-30,45,54-58,67-93H,10-11H2/t29-,30-,45-,54-,55+,56+,57-,58-,67-,68-/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@H]3[C@H]([C@H](O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O[C@@H]6[C@H]7[C@H]([C@@H]([C@H](O6)CO)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Nring | 13.0 |
| 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 Casimiroa Tetrameria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cissus Quinquefolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Colchicum Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Heliomeris Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ligularia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rosa Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Senecio Sinuatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all