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[(1S,3R,5S,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate

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 ffe26397-e286-4798-b374-aea9c4588f7b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name [(1S,3R,5S,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H42O7/c1-9-17(3)11-13-28(8)19(5)12-14-29-23(26(33-20(6)30)36-27(29)34-21(7)31)15-22(16-24(28)29)35-25(32)18(4)10-2/h9,11,15,18-19,22,24,26-27H,1,10,12-14,16H2,2-8H3/b17-11+/t18-,19-,22-,24+,26+,27-,28-,29-/m1/s1
InChI Key SPOXAGODQDGSAM-SBYPOZTMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H42O7
Molecular Weight 502.60 g/mol
Exact Mass 502.29305367 g/mol
Topological Polar Surface Area (TPSA) 88.10 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.64
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3R,5S,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9960 99.60%
Caco-2 - 0.6776 67.76%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5821 58.21%
OATP2B1 inhibitior - 0.8636 86.36%
OATP1B1 inhibitior + 0.8335 83.35%
OATP1B3 inhibitior + 0.8501 85.01%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9386 93.86%
P-glycoprotein inhibitior + 0.8162 81.62%
P-glycoprotein substrate - 0.5295 52.95%
CYP3A4 substrate + 0.6867 68.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8706 87.06%
CYP3A4 inhibition + 0.6425 64.25%
CYP2C9 inhibition - 0.7811 78.11%
CYP2C19 inhibition - 0.6584 65.84%
CYP2D6 inhibition - 0.9451 94.51%
CYP1A2 inhibition - 0.6133 61.33%
CYP2C8 inhibition + 0.5479 54.79%
CYP inhibitory promiscuity - 0.6475 64.75%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5854 58.54%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.8995 89.95%
Skin irritation + 0.5680 56.80%
Skin corrosion - 0.9112 91.12%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3995 39.95%
Micronuclear - 0.7100 71.00%
Hepatotoxicity + 0.5899 58.99%
skin sensitisation - 0.8121 81.21%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6264 62.64%
Acute Oral Toxicity (c) III 0.6952 69.52%
Estrogen receptor binding + 0.7940 79.40%
Androgen receptor binding + 0.6581 65.81%
Thyroid receptor binding + 0.5295 52.95%
Glucocorticoid receptor binding + 0.8441 84.41%
Aromatase binding + 0.7070 70.70%
PPAR gamma + 0.7129 71.29%
Honey bee toxicity - 0.7405 74.05%
Biodegradation - 0.8750 87.50%
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 98.21% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.52% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.80% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.88% 91.11%
CHEMBL2581 P07339 Cathepsin D 89.08% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.06% 96.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.06% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.67% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.30% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.17% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.60% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.53% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.34% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 82.98% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.67% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.51% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 82.39% 97.79%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.32% 96.61%
CHEMBL5028 O14672 ADAM10 81.10% 97.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.01% 89.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.86% 100.00%

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 162937967
LOTUS LTS0119814
wikiData Q105257504