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(4bS,8aS,10S)-10-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID a9630755-36f5-4d3b-bbe1-f72e5337fb1b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (4bS,8aS,10S)-10-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
SMILES (Canonical) CC(C)C1=C(C=C2C(=C1)C(CC3C2(CCCC3(C)C)C)CC4=CC=C(C=C4)C(C)(C)O)O
SMILES (Isomeric) CC(C)C1=C(C=C2C(=C1)[C@@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)CC4=CC=C(C=C4)C(C)(C)O)O
InChI InChI=1S/C30H42O2/c1-19(2)23-17-24-21(15-20-9-11-22(12-10-20)29(5,6)32)16-27-28(3,4)13-8-14-30(27,7)25(24)18-26(23)31/h9-12,17-19,21,27,31-32H,8,13-16H2,1-7H3/t21-,27+,30-/m1/s1
InChI Key RLSVGFPVFKWRKH-YHGBQTNRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H42O2
Molecular Weight 434.70 g/mol
Exact Mass 434.318480578 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 8.20
Atomic LogP (AlogP) 7.56
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4bS,8aS,10S)-10-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9974 99.74%
Caco-2 + 0.6001 60.01%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7882 78.82%
OATP2B1 inhibitior - 0.7109 71.09%
OATP1B1 inhibitior + 0.8746 87.46%
OATP1B3 inhibitior + 0.8991 89.91%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9353 93.53%
P-glycoprotein inhibitior + 0.7499 74.99%
P-glycoprotein substrate + 0.5194 51.94%
CYP3A4 substrate + 0.6725 67.25%
CYP2C9 substrate + 0.8246 82.46%
CYP2D6 substrate + 0.3667 36.67%
CYP3A4 inhibition - 0.8756 87.56%
CYP2C9 inhibition - 0.8678 86.78%
CYP2C19 inhibition - 0.8078 80.78%
CYP2D6 inhibition - 0.8992 89.92%
CYP1A2 inhibition + 0.7212 72.12%
CYP2C8 inhibition + 0.7450 74.50%
CYP inhibitory promiscuity - 0.5628 56.28%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7111 71.11%
Carcinogenicity (trinary) Non-required 0.6975 69.75%
Eye corrosion - 0.9794 97.94%
Eye irritation - 0.9072 90.72%
Skin irritation - 0.8240 82.40%
Skin corrosion - 0.9696 96.96%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8503 85.03%
Micronuclear - 0.9400 94.00%
Hepatotoxicity + 0.5161 51.61%
skin sensitisation - 0.7009 70.09%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity - 0.5556 55.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7866 78.66%
Acute Oral Toxicity (c) III 0.7227 72.27%
Estrogen receptor binding + 0.7670 76.70%
Androgen receptor binding + 0.6851 68.51%
Thyroid receptor binding + 0.8219 82.19%
Glucocorticoid receptor binding + 0.7824 78.24%
Aromatase binding + 0.8134 81.34%
PPAR gamma + 0.7182 71.82%
Honey bee toxicity - 0.7898 78.98%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.39% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.14% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.52% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.42% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.59% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.50% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.72% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.02% 92.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.50% 99.15%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.45% 85.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.89% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 83.99% 97.79%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.81% 95.71%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 83.73% 92.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.53% 90.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.38% 93.40%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.14% 89.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.98% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.72% 95.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.68% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.50% 92.88%
CHEMBL4581 P52732 Kinesin-like protein 1 81.02% 93.18%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.72% 91.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.60% 97.14%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.06% 94.97%

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.
Calocedrus formosana
Glaucium oxylobum

Cross-Links

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PubChem 66555987
NPASS NPC138714
LOTUS LTS0125798
wikiData Q105240497