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(4aS,11bS)-9-[(4aS,6aR,7S,11aS,11bR)-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-yl]-4,4,7,11b-tetramethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran

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 ba0277c7-e13d-49c2-a340-d71d24ab1029
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (4aS,11bS)-9-[(4aS,6aR,7S,11aS,11bR)-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-yl]-4,4,7,11b-tetramethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran
SMILES (Canonical) CC1=C2CCC3C(CCCC3(C2=CC4=C1C=C(O4)C5(C6CCC7C(CCCC7(C6CC8=C5C=CO8)C)(C)C)C)C)(C)C
SMILES (Isomeric) CC1=C2CC[C@@H]3[C@@](C2=CC4=C1C=C(O4)[C@]5([C@@H]6CC[C@@H]7[C@@]([C@H]6CC8=C5C=CO8)(CCCC7(C)C)C)C)(CCCC3(C)C)C
InChI InChI=1S/C40H54O2/c1-24-25-11-13-33-36(2,3)16-9-18-38(33,6)29(25)22-31-26(24)21-35(42-31)40(8)27-12-14-34-37(4,5)17-10-19-39(34,7)30(27)23-32-28(40)15-20-41-32/h15,20-22,27,30,33-34H,9-14,16-19,23H2,1-8H3/t27-,30+,33+,34+,38-,39-,40+/m1/s1
InChI Key ONXKGXXWDOZSTP-FBZZHQHLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H54O2
Molecular Weight 566.90 g/mol
Exact Mass 566.412380961 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 13.00
Atomic LogP (AlogP) 11.09
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4aS,11bS)-9-[(4aS,6aR,7S,11aS,11bR)-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-yl]-4,4,7,11b-tetramethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9970 99.70%
Caco-2 - 0.6710 67.10%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5101 51.01%
OATP2B1 inhibitior - 0.8514 85.14%
OATP1B1 inhibitior + 0.8748 87.48%
OATP1B3 inhibitior + 0.9530 95.30%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9928 99.28%
P-glycoprotein inhibitior + 0.8627 86.27%
P-glycoprotein substrate - 0.5116 51.16%
CYP3A4 substrate + 0.6999 69.99%
CYP2C9 substrate - 0.8120 81.20%
CYP2D6 substrate + 0.3678 36.78%
CYP3A4 inhibition - 0.9020 90.20%
CYP2C9 inhibition - 0.7163 71.63%
CYP2C19 inhibition + 0.5297 52.97%
CYP2D6 inhibition - 0.8974 89.74%
CYP1A2 inhibition - 0.7783 77.83%
CYP2C8 inhibition + 0.7927 79.27%
CYP inhibitory promiscuity - 0.6090 60.90%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6800 68.00%
Carcinogenicity (trinary) Non-required 0.5112 51.12%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.9137 91.37%
Skin irritation - 0.7995 79.95%
Skin corrosion - 0.9630 96.30%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9272 92.72%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5431 54.31%
skin sensitisation - 0.7239 72.39%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity - 0.6000 60.00%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity - 0.9752 97.52%
Acute Oral Toxicity (c) III 0.5860 58.60%
Estrogen receptor binding + 0.8039 80.39%
Androgen receptor binding + 0.7485 74.85%
Thyroid receptor binding + 0.6534 65.34%
Glucocorticoid receptor binding + 0.8422 84.22%
Aromatase binding + 0.7280 72.80%
PPAR gamma + 0.6724 67.24%
Honey bee toxicity - 0.7590 75.90%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9828 98.28%

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 98.23% 91.11%
CHEMBL240 Q12809 HERG 96.90% 89.76%
CHEMBL1951 P21397 Monoamine oxidase A 95.12% 91.49%
CHEMBL1914 P06276 Butyrylcholinesterase 92.79% 95.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.70% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.69% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.35% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.37% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.86% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.33% 89.00%
CHEMBL2581 P07339 Cathepsin D 89.23% 98.95%
CHEMBL1871 P10275 Androgen Receptor 89.10% 96.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.08% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.69% 97.09%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 85.25% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.64% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.89% 94.80%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 82.98% 94.03%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.63% 99.18%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.53% 86.33%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.89% 89.05%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.60% 93.40%
CHEMBL2535 P11166 Glucose transporter 81.42% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.67% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.26% 90.71%

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 102251845
LOTUS LTS0185826
wikiData Q105195206