(4bS,8aS)-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol

Details

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Internal ID f2fca075-9e87-41f0-b55c-02f9989708ea
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (4bS,8aS)-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
SMILES (Canonical) CC1(CCCC2(C1CCC3=CC(=C(C=C32)OC)O)C)C
SMILES (Isomeric) C[C@]12CCCC([C@@H]1CCC3=CC(=C(C=C23)OC)O)(C)C
InChI InChI=1S/C18H26O2/c1-17(2)8-5-9-18(3)13-11-15(20-4)14(19)10-12(13)6-7-16(17)18/h10-11,16,19H,5-9H2,1-4H3/t16-,18+/m0/s1
InChI Key JKEYRNQYYKBYBG-FUHWJXTLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H26O2
Molecular Weight 274.40 g/mol
Exact Mass 274.193280068 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.43
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4bS,8aS)-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9958 99.58%
Caco-2 + 0.9145 91.45%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7924 79.24%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.9237 92.37%
OATP1B3 inhibitior + 0.9463 94.63%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.6337 63.37%
P-glycoprotein inhibitior - 0.8410 84.10%
P-glycoprotein substrate - 0.8530 85.30%
CYP3A4 substrate + 0.5940 59.40%
CYP2C9 substrate + 0.6129 61.29%
CYP2D6 substrate + 0.4778 47.78%
CYP3A4 inhibition - 0.7219 72.19%
CYP2C9 inhibition - 0.7036 70.36%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.9227 92.27%
CYP1A2 inhibition + 0.7857 78.57%
CYP2C8 inhibition + 0.6274 62.74%
CYP inhibitory promiscuity - 0.8023 80.23%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7320 73.20%
Carcinogenicity (trinary) Non-required 0.5949 59.49%
Eye corrosion - 0.9760 97.60%
Eye irritation - 0.7254 72.54%
Skin irritation - 0.6125 61.25%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6520 65.20%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.7943 79.43%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8236 82.36%
Acute Oral Toxicity (c) III 0.6725 67.25%
Estrogen receptor binding + 0.6627 66.27%
Androgen receptor binding - 0.6655 66.55%
Thyroid receptor binding + 0.7845 78.45%
Glucocorticoid receptor binding + 0.6987 69.87%
Aromatase binding + 0.5909 59.09%
PPAR gamma + 0.7173 71.73%
Honey bee toxicity - 0.8412 84.12%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5451 54.51%
Fish aquatic toxicity + 0.9903 99.03%

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 99.20% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 97.16% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.65% 96.09%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 94.26% 91.79%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.93% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.41% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.38% 95.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.33% 91.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.03% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 86.52% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.33% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.32% 100.00%
CHEMBL233 P35372 Mu opioid receptor 84.93% 97.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.62% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.83% 97.09%
CHEMBL2535 P11166 Glucose transporter 83.51% 98.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.93% 82.69%
CHEMBL3438 Q05513 Protein kinase C zeta 80.94% 88.48%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.42% 89.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Taiwania cryptomerioides

Cross-Links

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PubChem 14037696
LOTUS LTS0152107
wikiData Q105130173