Tomatidine
PubChem CID: 65576
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| Compound Synonyms | Tomatidine, 77-59-8, Tomatidin, (3beta,5alpha,22beta,25S)-Spirosolan-3-ol, EINECS 201-040-3, NSC 27592, NSC 226903, CHEBI:9629, UNII-2B73S48786, TOMATIDINE [MI], 5alpha-Tomatidan-3beta-ol, (22S,25S)-5alpha-spirosolan-3beta-ol, 2B73S48786, DTXSID0037102, Spirosolan-3-ol, (3beta,5alpha,22beta,25S)-, NSC-27592, (3beta,5alpha,25S)-spirosolan-3-ol, NSC-226903, (1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol, SMR001233234, 5a-Tomatidan-3b-ol, 8CI, Spirosolan-3-ol, (3.beta.,5.alpha.,22.beta.,25S)-, 5.alpha.-Tomatidan-3.beta.-ol, SR-05000002324, (1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-piperidine)-16-ol, Prestwick_473, MFCD00075644, Prestwick3_000573, BSPBio_000386, (3 beta,5 alpha,22 beta, 25S)-spirosolan-3-ol, MLS002153880, MLS002222215, SCHEMBL335093, BPBio1_000426, CHEMBL2165711, DTXCID8017102, XYNPYHXGMWJBLV-VXPJTDKGSA-N, HMS2096D08, HY-N2149, AKOS040760056, CCG-208279, CS-5821, SMP1_000126, NCGC00179576-01, AC-34219, FS137974, NS00018364, SR-05000002324-3, Q27108452, Spirosolan-3-ol, (3alpha,22alpha-tomatidan-3beta-ol, Spirosolan-3-ol, (3beta,5alpha,22beta,25S)-(9ci), 5 alpha,20 beta(F),22 alpha(F),25 beta(F),27-Azaspirostan-3 beta-ol, 201-040-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | C[C@H]CC[C@]NC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H45NO2 |
| Scaffold Graph Node Bond Level | C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1 |
| Inchi Key | XYNPYHXGMWJBLV-VXPJTDKGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | tomatidine |
| Esol Class | Poorly soluble |
| Functional Groups | CN[C@](C)(C)OC, CO |
| Compound Name | Tomatidine |
| Exact Mass | 415.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 415.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 415.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 |
| Smiles | C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Chlorophytum Tuberosum (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9780896038776 - 3. Outgoing r'ship
FOUND_INto/from Solanum Anguivi (Plant) Rel Props:Reference:ISBN:9788172361150 - 4. Outgoing r'ship
FOUND_INto/from Solanum Dulcamara (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/5469395