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[(1R,2R,4S,6R,7R,8R,9R,12S,13R)-4,12,13-trihydroxy-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 6530d7ff-02a8-4b4f-a7f3-b7923ff511be
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
IUPAC Name [(1R,2R,4S,6R,7R,8R,9R,12S,13R)-4,12,13-trihydroxy-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/C24H40O6/c1-7-8-19(27)30-24(6)10-9-18(26)23(5,28)12-17-20-14(4)16(25)11-15(13(2)3)21(20)22(24)29-17/h13,15-18,20-22,25-26,28H,4,7-12H2,1-3,5-6H3/t15-,16+,17-,18+,20-,21-,22-,23-,24-/m1/s1
InChI Key JDESYVAHKZVDPZ-UQKOAQCRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H40O6
Molecular Weight 424.60 g/mol
Exact Mass 424.28248899 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.98
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,4S,6R,7R,8R,9R,12S,13R)-4,12,13-trihydroxy-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 - 0.6088 60.88%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6882 68.82%
OATP2B1 inhibitior - 0.8621 86.21%
OATP1B1 inhibitior + 0.8485 84.85%
OATP1B3 inhibitior + 0.8615 86.15%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.5576 55.76%
P-glycoprotein inhibitior - 0.6892 68.92%
P-glycoprotein substrate + 0.5659 56.59%
CYP3A4 substrate + 0.6761 67.61%
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 - 0.5773 57.73%
CYP inhibitory promiscuity - 0.8105 81.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6151 61.51%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9426 94.26%
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 - 0.5494 54.94%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.5847 58.47%
skin sensitisation - 0.7923 79.23%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.6242 62.42%
Acute Oral Toxicity (c) I 0.3116 31.16%
Estrogen receptor binding + 0.7639 76.39%
Androgen receptor binding + 0.6270 62.70%
Thyroid receptor binding + 0.6558 65.58%
Glucocorticoid receptor binding + 0.7183 71.83%
Aromatase binding + 0.6068 60.68%
PPAR gamma + 0.5226 52.26%
Honey bee toxicity - 0.8298 82.98%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5655 56.55%
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
CHEMBL221 P23219 Cyclooxygenase-1 98.66% 90.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.80% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.33% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.91% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.16% 94.45%
CHEMBL1871 P10275 Androgen Receptor 94.65% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.86% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.47% 91.11%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 90.63% 82.50%
CHEMBL226 P30542 Adenosine A1 receptor 90.44% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.21% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.09% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.92% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.25% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 87.23% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.98% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.80% 97.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.52% 94.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.36% 85.14%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.36% 92.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.20% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.14% 82.69%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.85% 85.31%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.71% 89.05%
CHEMBL2581 P07339 Cathepsin D 82.42% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.10% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.77% 96.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.07% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.00% 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 23427193
LOTUS LTS0225872
wikiData Q105125412