Abieta-8,11,13-triene-12,15-diol

Details

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Internal ID adbd8979-c222-47a9-abaa-11b5eb2b7ca8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 2-(2-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
SMILES (Canonical) CC1(CCCC2(C1CCC3=CC(=C(C=C32)O)C(C)(C)O)C)C
SMILES (Isomeric) CC1(CCCC2(C1CCC3=CC(=C(C=C32)O)C(C)(C)O)C)C
InChI InChI=1S/C20H30O2/c1-18(2)9-6-10-20(5)14-12-16(21)15(19(3,4)22)11-13(14)7-8-17(18)20/h11-12,17,21-22H,6-10H2,1-5H3
InChI Key QGCYTPYLLIAKGA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30O2
Molecular Weight 302.50 g/mol
Exact Mass 302.224580195 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.65
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Abieta-8,11,13-triene-12,15-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9961 99.61%
Caco-2 + 0.8763 87.63%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6657 66.57%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.9272 92.72%
OATP1B3 inhibitior + 0.9380 93.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.7285 72.85%
P-glycoprotein inhibitior - 0.8896 88.96%
P-glycoprotein substrate - 0.8349 83.49%
CYP3A4 substrate + 0.5963 59.63%
CYP2C9 substrate + 0.8246 82.46%
CYP2D6 substrate + 0.3667 36.67%
CYP3A4 inhibition - 0.8886 88.86%
CYP2C9 inhibition - 0.7396 73.96%
CYP2C19 inhibition - 0.7442 74.42%
CYP2D6 inhibition - 0.9019 90.19%
CYP1A2 inhibition + 0.8610 86.10%
CYP2C8 inhibition + 0.5114 51.14%
CYP inhibitory promiscuity - 0.6545 65.45%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7911 79.11%
Carcinogenicity (trinary) Non-required 0.6703 67.03%
Eye corrosion - 0.9560 95.60%
Eye irritation - 0.6928 69.28%
Skin irritation - 0.6399 63.99%
Skin corrosion - 0.9158 91.58%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5220 52.20%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.6086 60.86%
skin sensitisation - 0.6473 64.73%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.8092 80.92%
Acute Oral Toxicity (c) III 0.7897 78.97%
Estrogen receptor binding + 0.6459 64.59%
Androgen receptor binding - 0.6342 63.42%
Thyroid receptor binding + 0.8266 82.66%
Glucocorticoid receptor binding + 0.7793 77.93%
Aromatase binding + 0.6421 64.21%
PPAR gamma + 0.7723 77.23%
Honey bee toxicity - 0.9005 90.05%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9944 99.44%

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%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 95.40% 91.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.24% 97.25%
CHEMBL233 P35372 Mu opioid receptor 95.15% 97.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.12% 92.94%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 92.05% 91.03%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.14% 93.99%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.60% 100.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.11% 93.40%
CHEMBL1951 P21397 Monoamine oxidase A 88.92% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.59% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.21% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.93% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.82% 93.04%
CHEMBL2581 P07339 Cathepsin D 85.56% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 84.62% 94.75%
CHEMBL259 P32245 Melanocortin receptor 4 84.00% 95.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.63% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.53% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.98% 97.09%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.14% 90.24%
CHEMBL237 P41145 Kappa opioid receptor 80.08% 98.10%

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.
Chamaecyparis pisifera

Cross-Links

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PubChem 133561437
LOTUS LTS0061977
wikiData Q105219943