18-Norabieta-8,11,13-trien-4-ol

Details

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Internal ID b94a2f4f-7ad8-4bcf-8ec1-075bbd5e1baa
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol
SMILES (Canonical) CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)O)C
SMILES (Isomeric) CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)O)C
InChI InChI=1S/C19H28O/c1-13(2)14-6-8-16-15(12-14)7-9-17-18(16,3)10-5-11-19(17,4)20/h6,8,12-13,17,20H,5,7,9-11H2,1-4H3/t17-,18-,19-/m1/s1
InChI Key SOJWLJKPIIODOH-GUDVDZBRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H28O
Molecular Weight 272.40 g/mol
Exact Mass 272.214015512 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.57
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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22478-65-5
18-Norabieta-8,11,13-trien-4|A-ol
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol
(1R,4AS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-ol
SOJWLJKPIIODOH-GUDVDZBRSA-N
HY-N1608
AKOS032962385
CS-0017269
1-Phenanthrol, 1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethyl-

2D Structure

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2D Structure of 18-Norabieta-8,11,13-trien-4-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.9344 93.44%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5996 59.96%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.9416 94.16%
OATP1B3 inhibitior + 0.9475 94.75%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.4516 45.16%
P-glycoprotein inhibitior - 0.8751 87.51%
P-glycoprotein substrate - 0.7102 71.02%
CYP3A4 substrate + 0.5301 53.01%
CYP2C9 substrate + 0.6532 65.32%
CYP2D6 substrate + 0.3555 35.55%
CYP3A4 inhibition - 0.8713 87.13%
CYP2C9 inhibition - 0.6920 69.20%
CYP2C19 inhibition - 0.7139 71.39%
CYP2D6 inhibition - 0.9255 92.55%
CYP1A2 inhibition + 0.5827 58.27%
CYP2C8 inhibition - 0.7615 76.15%
CYP inhibitory promiscuity - 0.9115 91.15%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7011 70.11%
Carcinogenicity (trinary) Non-required 0.6455 64.55%
Eye corrosion - 0.9636 96.36%
Eye irritation - 0.9569 95.69%
Skin irritation + 0.5505 55.05%
Skin corrosion - 0.8841 88.41%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7360 73.60%
Micronuclear - 0.9941 99.41%
Hepatotoxicity - 0.6330 63.30%
skin sensitisation - 0.5363 53.63%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9390 93.90%
Acute Oral Toxicity (c) III 0.8619 86.19%
Estrogen receptor binding + 0.6010 60.10%
Androgen receptor binding + 0.5683 56.83%
Thyroid receptor binding + 0.7525 75.25%
Glucocorticoid receptor binding - 0.4866 48.66%
Aromatase binding - 0.5512 55.12%
PPAR gamma + 0.7524 75.24%
Honey bee toxicity - 0.9063 90.63%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9780 97.80%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.69% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.73% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.01% 93.99%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.35% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.89% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.49% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.27% 89.62%
CHEMBL226 P30542 Adenosine A1 receptor 85.79% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.76% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.74% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.47% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.56% 95.56%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.34% 90.24%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.03% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.97% 92.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.89% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.71% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.51% 93.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.37% 93.04%
CHEMBL1937 Q92769 Histone deacetylase 2 82.81% 94.75%
CHEMBL4208 P20618 Proteasome component C5 81.58% 90.00%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 80.42% 95.00%
CHEMBL4444 P04070 Vitamin K-dependent protein C 80.31% 93.89%

Cross-Links

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PubChem 15605917
NPASS NPC38807
LOTUS LTS0121349
wikiData Q105256971