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(4bS,8aS,9R,10S)-9-[[(4bR,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-methoxy-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 52fe7cac-cedf-41a3-9eb5-4131ef654e79
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (4bS,8aS,9R,10S)-9-[[(4bR,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-methoxy-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)OC4C(C5=CC(=C(C=C5C6(C4C(CCC6)(C)C)C)O)C(C)C)OC
SMILES (Isomeric) CC(C)C1=C(C=C2C(=C1)C=C[C@H]3[C@]2(CCCC3(C)C)C)O[C@H]4[C@H](C5=CC(=C(C=C5[C@@]6([C@@H]4C(CCC6)(C)C)C)O)C(C)C)OC
InChI InChI=1S/C41H58O3/c1-24(2)27-21-29-31(22-32(27)42)41(10)19-13-17-39(7,8)37(41)36(35(29)43-11)44-33-23-30-26(20-28(33)25(3)4)14-15-34-38(5,6)16-12-18-40(30,34)9/h14-15,20-25,34-37,42H,12-13,16-19H2,1-11H3/t34-,35+,36+,37+,40+,41-/m1/s1
InChI Key OPWBFTHPRICVFB-LSDLPTNOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H58O3
Molecular Weight 598.90 g/mol
Exact Mass 598.43859571 g/mol
Topological Polar Surface Area (TPSA) 38.70 Ų
XlogP 12.30
Atomic LogP (AlogP) 10.98
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4bS,8aS,9R,10S)-9-[[(4bR,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-methoxy-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 + 0.9972 99.72%
Caco-2 - 0.6870 68.70%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7397 73.97%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.8300 83.00%
OATP1B3 inhibitior + 0.9618 96.18%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9962 99.62%
P-glycoprotein inhibitior + 0.8791 87.91%
P-glycoprotein substrate + 0.5580 55.80%
CYP3A4 substrate + 0.6825 68.25%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.6814 68.14%
CYP3A4 inhibition - 0.6905 69.05%
CYP2C9 inhibition - 0.7146 71.46%
CYP2C19 inhibition - 0.5785 57.85%
CYP2D6 inhibition - 0.8949 89.49%
CYP1A2 inhibition + 0.6550 65.50%
CYP2C8 inhibition + 0.6847 68.47%
CYP inhibitory promiscuity - 0.7209 72.09%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8363 83.63%
Carcinogenicity (trinary) Non-required 0.5693 56.93%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9030 90.30%
Skin irritation - 0.7068 70.68%
Skin corrosion - 0.9544 95.44%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3610 36.10%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6036 60.36%
skin sensitisation - 0.7841 78.41%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.7862 78.62%
Acute Oral Toxicity (c) III 0.7009 70.09%
Estrogen receptor binding + 0.8050 80.50%
Androgen receptor binding + 0.6851 68.51%
Thyroid receptor binding + 0.6869 68.69%
Glucocorticoid receptor binding + 0.8484 84.84%
Aromatase binding + 0.7351 73.51%
PPAR gamma + 0.7358 73.58%
Honey bee toxicity - 0.6015 60.15%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5849 58.49%
Fish aquatic toxicity + 0.9965 99.65%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.37% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.27% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.42% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.02% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.17% 99.15%
CHEMBL2581 P07339 Cathepsin D 92.85% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.78% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.09% 97.25%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.78% 91.03%
CHEMBL1914 P06276 Butyrylcholinesterase 88.37% 95.00%
CHEMBL4208 P20618 Proteasome component C5 87.46% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.83% 91.07%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 85.99% 94.97%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.81% 92.62%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.00% 89.62%
CHEMBL1937 Q92769 Histone deacetylase 2 84.59% 94.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.54% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.45% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.99% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.37% 97.31%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.00% 92.88%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.94% 82.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.55% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.21% 97.09%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.10% 95.56%

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.
Cryptomeria japonica

Cross-Links

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PubChem 12116653
LOTUS LTS0272498
wikiData Q105196596