7-Hydroxycostal
PubChem CID: 14165821
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| Compound Synonyms | 7-Hydroxycostal, (+)-7-Hydroxycostal, 7-Hydroxycostal, (+)-, 0UY41B4OKK, UNII-0UY41B4OKK, 86703-04-0, 2-((2S,4aR,8aS)-2-Hydroxy-4a-methyl-8-methylene-decalin-2-yl)prop-2-enal, 2-Naphthaleneacetaldehyde, decahydro-2-hydroxy-4a-methyl-alpha,8-bis(methylene)-, (2S-(2alpha,4abeta,8aalpha))-, CHEBI:196137, DTXSID401116814, 2-[(2S,4aR,8aS)-2-hydroxy-4a-methyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enal, 2-NAPHTHALENEACETALDEHYDE, DECAHYDRO-2-HYDROXY-4A-METHYL-.ALPHA.,8-BIS(METHYLENE)-, (2S-(2.ALPHA.,4A.BETA.,8A.ALPHA.))-, 2-Naphthaleneacetaldehyde, decahydro-2-hydroxy-4a-methyl-I+/-,8-bis(methylene)-, [2S-(2I+/-,4aI(2),8aI+/-)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | O=CC=C)[C@]O)CC[C@@][C@@H]C6)C=C)CCC6)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 371.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2S,4aR,8aS)-2-hydroxy-4a-methyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enal |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CCCCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VRDBEJGMTYROKE-ZNMIVQPWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.796 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.958 |
| Synonyms | 7-hydroxycostal |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C(C)C=O, CO |
| Compound Name | 7-Hydroxycostal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0383017999999997 |
| Inchi | InChI=1S/C15H22O2/c1-11-5-4-6-14(3)7-8-15(17,9-13(11)14)12(2)10-16/h10,13,17H,1-2,4-9H2,3H3/t13-,14+,15-/m0/s1 |
| Smiles | C[C@]12CCCC(=C)[C@@H]1C[C@@](CC2)(C(=C)C=O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Gilvescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bryophyllum Calycinum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ipomoea Arachnosperma (Plant) Rel Props:Reference:ISBN:9788185042138 - 5. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 6. Outgoing r'ship
FOUND_INto/from Ipomoea Dichroa (Plant) Rel Props:Reference:ISBN:9788185042138 - 7. Outgoing r'ship
FOUND_INto/from Oenanthe Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all