Delta7-Avenasterol
PubChem CID: 12795736
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| Compound Synonyms | delta7-Avenasterol, 23290-26-8, avenasterol, 24Z-Ethylidenelathosterol, UNII-I0WYR6393O, I0WYR6393O, Stigmasta-7,24(28)-dien-3-ol, (3beta,5alpha,24Z)-, (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, Z-24-Ethylidene-5alpha-cholest-7-en-3beta-ol, 24Z-ethylidene-cholest-7-en-3beta-ol, 5alpha-Stigmasta-7,24(28)-dien-3-ol, 5alpha-Stigmasta-7,24(28)-dien-3beta-ol, (Z)-5alpha-Stigmasta-7,24(28)-dien-3beta-ol, 5alpha-Stigmasta-7,Z-24(28)-diene-3.beta-ol, 3beta-Hydroxy-5alpha-stigmasta-7,24(28)Z-diene, 7212-91-1, (24Z)-24-Ethyl-5alpha-cholesta-7,24(28)-dien-3beta-ol, (3S,5S,9R,10S,13R,14R,17R)-17-((R)-5-Isopropylhept-5-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol, 7-Dehydroavenasterol, DTXSID10177858, CHEBI:166888, (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-((Z,2R)-5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol, Stigmasta-7,24(28)-dien-3-ol, (3b,5a,24Z)-, Delta(7)-avenasterol, , currency7-Avenasterol, AVENASTEROL, DELTA7, AVENASTEROL, .DELTA.7, big up tri, open7-Avenasterol, DTXCID70100349, LMST01040154, AKOS027326804, 24(Z)-Ethylidenecholest-5-en-3I2-ol, DA-72653, Stigmasta-5-cis,24(28)-dien-3I2-ol, 5I+--Stigmasta-7,24(28)-dien-3-ol, (Z)-Stigmasta-5,24(28)-dien-3I2-ol, 1ST000356, HY-107210, HY-165131, CS-0027649, 24-Ethylcholesta-5,24(28)Z-dien-3I2-ol, 5alpha-Stigmasta-7,Z-24(28)-diene-3beta-ol, 5I+--Stigmasta-7,Z-24(28)-diene-3I2-ol, Z-24-Ethylidene-5I+--cholest-7-en-3I2-ol, (3I2,24Z)-Stigmasta-5,24(28)-dien-3-ol, 3I2-Hydroxy-5I+--stigmasta-7,24(28)Z-diene, (Z)-24-Ethylcholesta-5,24(28)-dien-3I2-ol, (Z)-24-ethylidene-5alpha-cholest-7-en-3beta-ol, (Z)-5I+--Stigmasta-7,24(28)-dien-3I2-ol, (24Z)-24-Ethylcholesta-5,24(28)-dien-3I2-ol, (24z)-24-ethylidene-5alpha-cholest-7-en-3beta-ol, (24Z)-5alpha-Stigmasta-7,24(28)-dien-3beta-ol, (24Z)-5I+--Stigmasta-7,24(28)-dien-3I2-ol, (3beta,5alpha,24Z)-Stigmasta-7,24(28)-dien-3-ol, (3I2,5I+-,24Z)-Stigmasta-7,24(28)-dien-3-ol, (24Z)-24-Ethyl-5I+--cholesta-7,24(28)-dien-3I2-ol, Z-24-ETHYLIDENE-5.ALPHA.-CHOLEST-7-EN-3.BETA.-OL, (3S,5S,9R,10S,13R,14R,17R)-17-((R,Z)-5-Isopropylhept-5-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Stigmastane steroids |
| Deep Smiles | C/C=CCC)C))/CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Avenasterol, also known as (24z)-5alpha-stigmasta-7,24(28)-dien-3beta-ol or 7-dehydroavenasterol, belongs to stigmastanes and derivatives class of compounds. Those are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Thus, avenasterol is considered to be a sterol lipid molecule. Avenasterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Avenasterol can be found in a number of food items such as rice, black chokeberry, dandelion, and common mushroom, which makes avenasterol a potential biomarker for the consumption of these food products. Avenasterol is a natural, non-cholesterol sterol . |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | O75845 |
| Iupac Name | (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Stigmastanes and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48O |
| Scaffold Graph Node Bond Level | C1=C2C3CCCC3CCC2C2CCCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCWVPSBQQXUCTB-OQTIOYDCSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8620689655172413 |
| Logs | -6.621 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 6.469 |
| Synonyms | 7-Dehydroavenasterol, Δ7-Avenasterol, (24Z)-24-Ethyl-5alpha-cholesta-7,24(28)-dien-3beta-ol, (24Z)-5alpha-Stigmasta-7,24(28)-dien-3beta-ol, (Z)-5alpha-Stigmasta-7,24(28)-dien-3beta-ol, 24Z-Ethylidenelathosterol, 3beta-Hydroxy-5alpha-stigmasta-7,24(28)Z-diene, 5alpha-Stigmasta-7,24(28)-dien-3-ol, 5alpha-Stigmasta-7,24(28)-dien-3beta-ol, 5alpha-Stigmasta-7,Z-24(28)-diene-3.beta-ol, Avenasterol, Z-24-Ethylidene-5alpha-cholest-7-en-3beta-ol, (24Z)-24-Ethyl-5α-cholesta-7,24(28)-dien-3β-ol, (24Z)-5α-Stigmasta-7,24(28)-dien-3β-ol, (3beta,5alpha,24Z)-Stigmasta-7,24(28)-dien-3-ol, (3β,5α,24Z)-Stigmasta-7,24(28)-dien-3-ol, (Z)-5α-Stigmasta-7,24(28)-dien-3β-ol, 3β-Hydroxy-5α-stigmasta-7,24(28)Z-diene, 5alpha-Stigmasta-7,Z-24(28)-diene-3beta-ol, 5α-Stigmasta-7,24(28)-dien-3-ol, 5α-Stigmasta-7,Z-24(28)-diene-3β-ol, Z-24-Ethylidene-5α-cholest-7-en-3β-ol, delta7-Avenasterol, 24 z-ethylidenecholest-7-enol(avenasterol), 24-ethylidenlathosterol (δ7-avenasterol), 7-dehydro-avenasterol, avenasterol, delta avenasterol, delta7-avenasterol, isoavenasterol, δ7-avenasterol, δ⁷-avenasterol, ∆7-avenasterol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, CO |
| Compound Name | Delta7-Avenasterol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 412.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -7.480452400000001 |
| Inchi | InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,23+,25-,26+,27+,28+,29-/m1/s1 |
| Smiles | C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Stigmastanes and derivatives |
| Np Classifier Superclass | Steroids |
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