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[(1S,2S,6S,7S,8S,9S,12R,13R)-12,13-dihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate

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 c7a687b4-a5ad-49b1-b573-c9c82e270902
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
IUPAC Name [(1S,2S,6S,7S,8S,9S,12R,13R)-12,13-dihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H40O5/c1-7-8-19(26)29-24(6)12-11-18(25)23(5,27)13-17-20-15(4)9-10-16(14(2)3)21(20)22(24)28-17/h14,16-18,20-22,25,27H,4,7-13H2,1-3,5-6H3/t16-,17-,18+,20-,21-,22-,23+,24-/m0/s1
InChI Key BINCEVTZTUULDQ-ZHPROMMJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H40O5
Molecular Weight 408.60 g/mol
Exact Mass 408.28757437 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.01
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,6S,7S,8S,9S,12R,13R)-12,13-dihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9843 98.43%
Caco-2 - 0.5364 53.64%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6882 68.82%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8459 84.59%
OATP1B3 inhibitior + 0.8615 86.15%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.5596 55.96%
P-glycoprotein inhibitior - 0.6347 63.47%
P-glycoprotein substrate - 0.5508 55.08%
CYP3A4 substrate + 0.6710 67.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8597 85.97%
CYP3A4 inhibition + 0.7301 73.01%
CYP2C9 inhibition - 0.5220 52.20%
CYP2C19 inhibition + 0.5362 53.62%
CYP2D6 inhibition - 0.9238 92.38%
CYP1A2 inhibition - 0.5744 57.44%
CYP2C8 inhibition - 0.6046 60.46%
CYP inhibitory promiscuity - 0.8105 81.05%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6151 61.51%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9371 93.71%
Skin irritation + 0.5792 57.92%
Skin corrosion - 0.9270 92.70%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5451 54.51%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.5577 55.77%
skin sensitisation - 0.7923 79.23%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5061 50.61%
Acute Oral Toxicity (c) I 0.3116 31.16%
Estrogen receptor binding + 0.7700 77.00%
Androgen receptor binding + 0.6298 62.98%
Thyroid receptor binding + 0.6920 69.20%
Glucocorticoid receptor binding + 0.8113 81.13%
Aromatase binding + 0.5848 58.48%
PPAR gamma + 0.5420 54.20%
Honey bee toxicity - 0.8643 86.43%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5555 55.55%
Fish aquatic toxicity + 0.9956 99.56%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.24% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.98% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 96.59% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.37% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.72% 91.11%
CHEMBL1871 P10275 Androgen Receptor 93.86% 96.43%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 91.87% 82.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.41% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.74% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.58% 92.62%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.41% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 87.03% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.20% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.16% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.03% 89.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.41% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.46% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.30% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.27% 95.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.11% 97.28%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.93% 96.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.91% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.89% 99.17%
CHEMBL2581 P07339 Cathepsin D 81.24% 98.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.22% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 80.20% 98.03%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.14% 98.46%
CHEMBL5255 O00206 Toll-like receptor 4 80.07% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.04% 99.23%

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.
There are no matching plants.

Cross-Links

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PubChem 101670441
LOTUS LTS0140201
wikiData Q104936636