Theasapogenol B
PubChem CID: 185465
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| Compound Synonyms | Theasapogenol B, Jegosapogenol A, Giganteumgenin M, Careyagenol A, 13844-01-4, Escinidin, Barringtogenol C, Saniculagenin D, Jegosapogenol, EXS7QH1WV9, Proschiwalligenin PB1, CHEBI:2994, (3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol, Aescinidin, Acutangenol B, Olean-12-ene-3beta,16alpha,21beta,22alpha,28-pentol, Barringtogenol, 22-O-Acetyl-21-O-(4'-O-angeloyl)-beta-d-fucopyranosyl theasapogenol B, Olean-12-ene-3,16,21,22,28-pentol, (3.beta.,16.alpha.,21.beta.,22.alpha.)-, UNII-EXS7QH1WV9, CHEMBL487606, SCHEMBL1049164, DTXSID00930116, (3beta,16alpha,21beta,22alpha)Olean-12-ene-3,16,21,22,28-pentol, AKOS040752176, Olean-12-ene-3,16,21,22,28-pentol, C08931, Q27105918, (3beta,16alpha,21beta,22alpha)-olean-12-ene-3,16,21,22,28-pentol, Olean-12-ene-3,16,21,22,28-pentol, (3beta,16alpha,21beta,22alpha)-, (3R,4R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,10-tetraol, 17304-24-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@@][C@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@@H]6CC[C@H][C@@H]%10O))O))C)C)))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O5 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AYDKOFQQBHRXEW-AAUPIIFFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.039 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.928 |
| Synonyms | barringtogenol c, r2-barrigenol(barringtogenol c), theasapogenol b |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Theasapogenol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 490.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.739695000000002 |
| Inchi | InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)C)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Assamica (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Aesculus Hippocastanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aesculus Indica (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042138 - 4. Outgoing r'ship
FOUND_INto/from Aesculus Turbinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Barringtonia Acutangula (Plant) Rel Props:Reference:ISBN:9788185042053 - 6. Outgoing r'ship
FOUND_INto/from Barringtonia Racemosa (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053; ISBN:9788185042084 - 8. Outgoing r'ship
FOUND_INto/from Careya Arborea (Plant) Rel Props:Reference:ISBN:9788172361150