4b,8,8-trimethyl-2-propan-2-yl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-2,10-diol

Details

Top
Internal ID 29ba4235-19ff-4e5a-8644-07d1774edd6e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 4b,8,8-trimethyl-2-propan-2-yl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-2,10-diol
SMILES (Canonical) CC(C)C1(CCC2=C(C1)C(CC3C2(CCCC3(C)C)C)O)O
SMILES (Isomeric) CC(C)C1(CCC2=C(C1)C(CC3C2(CCCC3(C)C)C)O)O
InChI InChI=1S/C20H34O2/c1-13(2)20(22)10-7-15-14(12-20)16(21)11-17-18(3,4)8-6-9-19(15,17)5/h13,16-17,21-22H,6-12H2,1-5H3
InChI Key NEEOTTWPJHYJMS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C20H34O2
Molecular Weight 306.50 g/mol
Exact Mass 306.255880323 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.45
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 4b,8,8-trimethyl-2-propan-2-yl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-2,10-diol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.8398 83.98%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6017 60.17%
OATP2B1 inhibitior - 0.8557 85.57%
OATP1B1 inhibitior + 0.8767 87.67%
OATP1B3 inhibitior + 0.9762 97.62%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.5963 59.63%
P-glycoprotein inhibitior - 0.8396 83.96%
P-glycoprotein substrate - 0.8222 82.22%
CYP3A4 substrate + 0.5838 58.38%
CYP2C9 substrate - 0.5811 58.11%
CYP2D6 substrate - 0.7340 73.40%
CYP3A4 inhibition - 0.8702 87.02%
CYP2C9 inhibition - 0.8157 81.57%
CYP2C19 inhibition - 0.6689 66.89%
CYP2D6 inhibition - 0.9222 92.22%
CYP1A2 inhibition - 0.8193 81.93%
CYP2C8 inhibition - 0.7062 70.62%
CYP inhibitory promiscuity - 0.7838 78.38%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5731 57.31%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.7070 70.70%
Skin irritation - 0.5369 53.69%
Skin corrosion - 0.9652 96.52%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5340 53.40%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.5158 51.58%
skin sensitisation + 0.6247 62.47%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6165 61.65%
Acute Oral Toxicity (c) III 0.8520 85.20%
Estrogen receptor binding + 0.6425 64.25%
Androgen receptor binding + 0.5193 51.93%
Thyroid receptor binding + 0.6392 63.92%
Glucocorticoid receptor binding + 0.6517 65.17%
Aromatase binding - 0.6088 60.88%
PPAR gamma - 0.5184 51.84%
Honey bee toxicity - 0.8701 87.01%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9728 97.28%

Targets

Top

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.86% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.92% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.55% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.10% 96.09%
CHEMBL2581 P07339 Cathepsin D 87.65% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 87.22% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.47% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.69% 82.69%
CHEMBL238 Q01959 Dopamine transporter 83.60% 95.88%
CHEMBL226 P30542 Adenosine A1 receptor 83.42% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.42% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.57% 90.71%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.44% 95.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.08% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.42% 93.56%

Plants that contains it

Top
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.
Tetradenia riparia

Cross-Links

Top
PubChem 73806949
LOTUS LTS0234127
wikiData Q105177865