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2-[[(1S,4aS,5R,8aR)-5-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol

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 d6b34205-4ce0-4d79-8e64-5e8080985a46
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name 2-[[(1S,4aS,5R,8aR)-5-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol
SMILES (Canonical) CC1=CCC2C(CCCC2(C1CC3=C(C=CC(=C3)O)O)C)(C)CCC4C(=C)CCC5C4(CCCC5(C)C)C
SMILES (Isomeric) CC1=CC[C@H]2[C@@](CCC[C@]2([C@H]1CC3=C(C=CC(=C3)O)O)C)(C)CC[C@H]4C(=C)CC[C@@H]5[C@]4(CCCC5(C)C)C
InChI InChI=1S/C36H54O2/c1-24-10-14-31-33(3,4)17-8-19-35(31,6)28(24)16-21-34(5)18-9-20-36(7)29(25(2)11-15-32(34)36)23-26-22-27(37)12-13-30(26)38/h11-13,22,28-29,31-32,37-38H,1,8-10,14-21,23H2,2-7H3/t28-,29-,31-,32-,34+,35-,36-/m0/s1
InChI Key DSIWSVWCVRVVNU-SVCODSMSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H54O2
Molecular Weight 518.80 g/mol
Exact Mass 518.412380961 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 11.00
Atomic LogP (AlogP) 10.00
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[(1S,4aS,5R,8aR)-5-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]benzene-1,4-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9974 99.74%
Caco-2 - 0.7051 70.51%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7378 73.78%
OATP2B1 inhibitior - 0.7095 70.95%
OATP1B1 inhibitior + 0.8253 82.53%
OATP1B3 inhibitior + 0.8076 80.76%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9589 95.89%
P-glycoprotein inhibitior + 0.7035 70.35%
P-glycoprotein substrate - 0.5542 55.42%
CYP3A4 substrate + 0.6678 66.78%
CYP2C9 substrate - 0.5914 59.14%
CYP2D6 substrate + 0.3979 39.79%
CYP3A4 inhibition - 0.5889 58.89%
CYP2C9 inhibition - 0.6244 62.44%
CYP2C19 inhibition + 0.7117 71.17%
CYP2D6 inhibition - 0.8719 87.19%
CYP1A2 inhibition + 0.7558 75.58%
CYP2C8 inhibition + 0.8627 86.27%
CYP inhibitory promiscuity + 0.7939 79.39%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7511 75.11%
Carcinogenicity (trinary) Non-required 0.6721 67.21%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9341 93.41%
Skin irritation - 0.7067 70.67%
Skin corrosion - 0.9232 92.32%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9109 91.09%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.6322 63.22%
skin sensitisation + 0.4924 49.24%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8470 84.70%
Acute Oral Toxicity (c) III 0.7063 70.63%
Estrogen receptor binding + 0.7928 79.28%
Androgen receptor binding + 0.7442 74.42%
Thyroid receptor binding + 0.6228 62.28%
Glucocorticoid receptor binding + 0.7875 78.75%
Aromatase binding + 0.7773 77.73%
PPAR gamma + 0.6394 63.94%
Honey bee toxicity - 0.8304 83.04%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5700 57.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.39% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 94.26% 83.82%
CHEMBL2581 P07339 Cathepsin D 93.61% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.78% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.59% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.32% 95.17%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.78% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.86% 95.56%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 88.17% 91.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.66% 95.89%
CHEMBL1977 P11473 Vitamin D receptor 87.54% 99.43%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.44% 97.25%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.36% 93.99%
CHEMBL1937 Q92769 Histone deacetylase 2 85.13% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.99% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.33% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.37% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.64% 92.62%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.87% 91.71%
CHEMBL233 P35372 Mu opioid receptor 81.49% 97.93%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 81.42% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.04% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.34% 96.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.16% 95.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162889963
LOTUS LTS0156864
wikiData Q104987855