Acutissimin A
PubChem CID: 16132408
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| Compound Synonyms | Acutissimin A, 108906-66-7, SCHEMBL2154128, DTXSID701029476, (1R,2R,20R,42S,46S)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 545.0 |
| Hydrogen Bond Donor Count | 20.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC(C)C3CCCCC3C3CCCC4C5CCCC6C5C(C)CC(C(CC(C)C34)C2CC(C)C2CCCCC2C2CCCCC12)C6C1CCCC2CCC(C3CCCCC3)CC21 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O[C@H]CccO)cccc6O[C@@H]%10cccccc6)O))O))))))))[C@H][C@@H]OC=O)cc6cO)cO)cc6-ccC=O)O[C@H]%14[C@@H]OC=O)cccO)ccc6-ccC=O)OC[C@H]%15OC=O)cc-c%24ccc%28O))O))O)))cO)ccc6)O))O)))))))))))cccc6O))O))O))))))O))O))))))))))))))O)))))))))))O |
| Heavy Atom Count | 87.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1OCC2OC(O)C3CCCCC3C3CCCC4C5CCCC6C5C(O)OC(C(OC(O)C34)C2OC(O)C2CCCCC2C2CCCCC12)C6C1CCCC2CCC(C3CCCCC3)OC21 |
| Classyfire Subclass | Complex tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2600.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,20R,42S,46S)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C56H38O31 |
| Scaffold Graph Node Bond Level | O=C1OCC2OC(=O)c3ccccc3-c3cccc4c3C(=O)OC(C2OC(=O)c2ccccc2-c2ccccc21)C1OC(=O)c2c-4cccc2C1c1cccc2c1OC(c1ccccc1)CC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRHVFLXLYQESEQ-DHGKJAGISA-N |
| Fcsp3 | 0.1607142857142857 |
| Logs | -5.317 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.726 |
| Synonyms | acutissimin a |
| Functional Groups | CO, cC(=O)OC, cO, cOC |
| Compound Name | Acutissimin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1206.14 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1206.14 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1206.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -9.437953179310352 |
| Inchi | InChI=1S/C56H38O31/c57-15-2-1-10(3-17(15)59)47-22(64)4-11-16(58)8-18(60)27(48(11)84-47)32-31-34-30(43(73)46(76)44(31)74)29-33-28(41(71)45(75)42(29)72)26-14(7-21(63)37(67)40(26)70)53(78)83-23-9-82-52(77)12-5-19(61)35(65)38(68)24(12)25-13(6-20(62)36(66)39(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,22-23,32,47,49-51,57-76H,4,9H2/t22-,23+,32+,47+,49+,50-,51-/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@H]4[C@@H]5[C@H]6[C@@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C(=C1O)O)O)C1=C(C3=C(C(=C1O)O)O)C(=O)O4)C(=O)O5)O)O)O)O)O)C1=CC(=C(C=C1)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 Aspidosperma Olivaceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Felicia Wrightii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Helichrysum Cymosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Litsea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Magnolia Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Mentha Gattefossei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Meryta Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Quercus Acutissima (Plant) Rel Props:Reference:ISBN:9788185042138