Senegenin
PubChem CID: 12442762
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| Compound Synonyms | Tenuigenin, Senegenin, 2469-34-3, Senegin, UNII-06S1QH951L, SENEGENIN [MI], BRN 2714357, 06S1QH951L, 3-10-00-02482 (Beilstein Handbook Reference), (2S,3R,4S,4AR,6AR,8AS,12AS,13S,14AR,14BR)-13-(CHLOROMETHYL)-2,3-DIHYDROXY-4,6A,11,11,14B-PENTAMETHYL-2,3,4A,5,6,7,8,9,10,12,12A,13,14,14A-TETRADECAHYDRO-1H-PICENE-4,8A-DICARBOXYLIC ACID, 27-Norolean-13-ene-23,28-dioic acid, 12-(chloromethyl)-2,3-dihydroxy-, (2.beta.,3.beta.,4.alpha.,12.alpha.)-, 12-(CHLOROMETHYL)-2.BETA.,3.BETA.-DIHYDROXY-27-NOROLEAN-13-ENE-23,28-DIOIC ACID, 27-Noro-13-ene-23,28-dioic acid, 12-(chloromethyl)-2-beta,3-beta-dihydroxy-, (2S,3R,4S,4aR,6aR,8aR,12aS,13S,14aR,14bR)-13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a,14b-octadecahydropicene-4,8a(1H)-dicarboxylic acid, 12-(Chloromethyl)-2b,3b-dihydroxy-27, MFCD00466906, Tenuigenin (Standard), Senegenin (Tenuigenin), SCHEMBL4031105, Senegenin, >=98% (HPLC), HY-N0802R, DTXSID90947632, CHEBI:183955, HY-N0802, AKOS037514836, CCG-269946, AC-34916, CS-0009808, S9095, Q27236217, 12-(CHLOROMETHYL)-2BETA,3BETA-DIHYDROXY-27-NOROLEAN-13-ENE-23,28-DIOIC ACID, 13-(Chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-4,8a-dicarboxylate, 4,8a(1H)-Picenedicarboxylic acid, 13-(chloromethyl)-2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a,14b-octadecahydro-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-, (2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | ClC[C@H]C[C@H][C@@]C=C6[C@@H]CCC)C)CC[C@@]6CC%10))C=O)O))))))))))C)CC[C@@H][C@]6C)C[C@H]O)[C@@H][C@@]6C)C=O)O)))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Hydroxysteroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H45ClO6 |
| Scaffold Graph Node Bond Level | C1CCC2C3=C(CCC2C1)C1CCC2CCCCC2C1CC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWHJIJJSDGEHNS-MYLFLSLOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.282 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.465 |
| Synonyms | senegenin, senegin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(C)=C(C)C, CCl, CO |
| Compound Name | Senegenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.29 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 537.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.197849400000001 |
| Inchi | InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20-,21+,23+,27+,28+,29+,30-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@@H](C4=C2CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)CCl)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C |
| 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 Delphinium Vestitum (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Heracleum Candicans (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Polygala Chinensis (Plant) Rel Props:Reference:ISBN:9780387706375 - 5. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all