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[(1R,2R,3R,5S,6R,7S,8R,10S,11S,14R)-5,14-diacetyloxy-6-(chloromethyl)-6,10-dihydroxy-10,14-dimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate

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 b5f5d65e-a151-484d-afab-17f072b6d4b5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
IUPAC Name [(1R,2R,3R,5S,6R,7S,8R,10S,11S,14R)-5,14-diacetyloxy-6-(chloromethyl)-6,10-dihydroxy-10,14-dimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H41ClO9/c1-13(2)17-10-20(34-15(4)29)26(32,12-27)22-18-11-24(6,31)19(33-14(3)28)8-9-25(7,36-16(5)30)23(35-18)21(17)22/h13,17-23,31-32H,8-12H2,1-7H3/t17-,18-,19+,20+,21-,22-,23-,24+,25-,26+/m1/s1
InChI Key MYALRPVEAYVMAK-VIGGNCANSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H41ClO9
Molecular Weight 533.00 g/mol
Exact Mass 532.2439106 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.75
H-Bond Acceptor 9
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 [(1R,2R,3R,5S,6R,7S,8R,10S,11S,14R)-5,14-diacetyloxy-6-(chloromethyl)-6,10-dihydroxy-10,14-dimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9777 97.77%
Caco-2 - 0.6876 68.76%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8150 81.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8809 88.09%
OATP1B3 inhibitior + 0.8836 88.36%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6792 67.92%
BSEP inhibitior + 0.8977 89.77%
P-glycoprotein inhibitior + 0.6446 64.46%
P-glycoprotein substrate - 0.5999 59.99%
CYP3A4 substrate + 0.7007 70.07%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.8549 85.49%
CYP3A4 inhibition + 0.5282 52.82%
CYP2C9 inhibition - 0.7556 75.56%
CYP2C19 inhibition - 0.7756 77.56%
CYP2D6 inhibition - 0.9440 94.40%
CYP1A2 inhibition - 0.7714 77.14%
CYP2C8 inhibition + 0.4730 47.30%
CYP inhibitory promiscuity - 0.9490 94.90%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8444 84.44%
Carcinogenicity (trinary) Non-required 0.5856 58.56%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9158 91.58%
Skin irritation - 0.5813 58.13%
Skin corrosion - 0.8784 87.84%
Ames mutagenesis - 0.5570 55.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4057 40.57%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.5396 53.96%
skin sensitisation - 0.8841 88.41%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.8812 88.12%
Acute Oral Toxicity (c) III 0.4059 40.59%
Estrogen receptor binding + 0.8163 81.63%
Androgen receptor binding + 0.6103 61.03%
Thyroid receptor binding + 0.5894 58.94%
Glucocorticoid receptor binding + 0.6477 64.77%
Aromatase binding + 0.7058 70.58%
PPAR gamma + 0.5997 59.97%
Honey bee toxicity - 0.7143 71.43%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5407 54.07%
Fish aquatic toxicity + 0.9783 97.83%

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 98.07% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.65% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.66% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 94.84% 89.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.39% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.81% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 90.08% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.25% 91.11%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.48% 89.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.87% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 86.76% 95.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.68% 92.62%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.88% 94.80%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.80% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.57% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.30% 91.24%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.61% 96.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.92% 82.69%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.18% 82.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.06% 96.95%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 82.36% 99.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.20% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.93% 97.28%
CHEMBL299 P17252 Protein kinase C alpha 80.58% 98.03%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.48% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.32% 100.00%

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 73353795
LOTUS LTS0025099
wikiData Q105174746