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(1R,12S,13S,15R)-1-ethenyl-5,13-dihydroxy-15-(7-hydroxy-2,8-dimethyl-9,10-dihydrophenanthren-4-yl)-6,13-dimethyltetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-14-one

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 42fb80a0-899d-47e0-b8d5-446421e8f5c6
Taxonomy Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
IUPAC Name (1R,12S,13S,15R)-1-ethenyl-5,13-dihydroxy-15-(7-hydroxy-2,8-dimethyl-9,10-dihydrophenanthren-4-yl)-6,13-dimethyltetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-14-one
SMILES (Canonical) CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1)C4CC5C6=C(C4(C(=O)C5(C)O)C=C)C7=C(CC6)C=C(C(=C7)O)C
SMILES (Isomeric) CC1=CC2=C(C3=C(CC2)C(=C(C=C3)O)C)C(=C1)[C@H]4C[C@H]5C6=C([C@@]4(C(=O)[C@@]5(C)O)C=C)C7=C(CC6)C=C(C(=C7)O)C
InChI InChI=1S/C36H36O4/c1-6-36-29(27-14-18(2)13-22-8-9-23-20(4)30(37)12-11-24(23)32(22)27)17-28(35(5,40)34(36)39)25-10-7-21-15-19(3)31(38)16-26(21)33(25)36/h6,11-16,28-29,37-38,40H,1,7-10,17H2,2-5H3/t28-,29+,35-,36+/m0/s1
InChI Key BHYPJZOJXVPLTJ-XQRROEBWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H36O4
Molecular Weight 532.70 g/mol
Exact Mass 532.26135963 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.80
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,12S,13S,15R)-1-ethenyl-5,13-dihydroxy-15-(7-hydroxy-2,8-dimethyl-9,10-dihydrophenanthren-4-yl)-6,13-dimethyltetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3(8),4,6-tetraen-14-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9955 99.55%
Caco-2 - 0.7898 78.98%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8876 88.76%
OATP2B1 inhibitior - 0.5680 56.80%
OATP1B1 inhibitior + 0.8405 84.05%
OATP1B3 inhibitior + 0.8527 85.27%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.9904 99.04%
P-glycoprotein inhibitior + 0.7897 78.97%
P-glycoprotein substrate + 0.5859 58.59%
CYP3A4 substrate + 0.7056 70.56%
CYP2C9 substrate + 0.5963 59.63%
CYP2D6 substrate - 0.7438 74.38%
CYP3A4 inhibition - 0.7522 75.22%
CYP2C9 inhibition - 0.5668 56.68%
CYP2C19 inhibition + 0.5225 52.25%
CYP2D6 inhibition - 0.8742 87.42%
CYP1A2 inhibition + 0.6744 67.44%
CYP2C8 inhibition + 0.7035 70.35%
CYP inhibitory promiscuity - 0.5953 59.53%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6037 60.37%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.8912 89.12%
Skin irritation - 0.6573 65.73%
Skin corrosion - 0.9457 94.57%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7184 71.84%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.7624 76.24%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.6251 62.51%
Acute Oral Toxicity (c) III 0.6419 64.19%
Estrogen receptor binding + 0.9076 90.76%
Androgen receptor binding + 0.7671 76.71%
Thyroid receptor binding + 0.6931 69.31%
Glucocorticoid receptor binding + 0.8491 84.91%
Aromatase binding + 0.7508 75.08%
PPAR gamma + 0.7170 71.70%
Honey bee toxicity - 0.7746 77.46%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity + 0.5900 59.00%
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
CHEMBL1951 P21397 Monoamine oxidase A 99.98% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.28% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 97.69% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.40% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.89% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.74% 89.00%
CHEMBL242 Q92731 Estrogen receptor beta 90.47% 98.35%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.38% 100.00%
CHEMBL4208 P20618 Proteasome component C5 87.95% 90.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.38% 93.03%
CHEMBL2056 P21728 Dopamine D1 receptor 86.10% 91.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.62% 91.19%
CHEMBL1929 P47989 Xanthine dehydrogenase 84.92% 96.12%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.60% 94.45%
CHEMBL217 P14416 Dopamine D2 receptor 84.28% 95.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.55% 86.33%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.45% 91.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.35% 95.89%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.33% 93.65%
CHEMBL4530 P00488 Coagulation factor XIII 83.08% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.55% 99.23%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.45% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.08% 97.09%
CHEMBL1913 P09619 Platelet-derived growth factor receptor beta 80.72% 95.70%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.06% 95.69%

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.
Juncus acutus

Cross-Links

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PubChem 163013033
LOTUS LTS0252890
wikiData Q104936321