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(2,12,14-Triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-16-yl) 3-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 7e25ccff-4166-40b3-8015-3f494768d3c7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name (2,12,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-16-yl) 3-methylbutanoate
SMILES (Canonical) CC1C(=O)OC2C1(C(C3C(C(CCC(=C)C2Cl)OC(=O)C)(C(CC(C34CO4)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)O
SMILES (Isomeric) CC1C(=O)OC2C1(C(C3C(C(CCC(=C)C2Cl)OC(=O)C)(C(CC(C34CO4)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)O
InChI InChI=1S/C31H43ClO12/c1-14(2)11-23(36)43-22-12-21(41-18(6)34)29(8)20(40-17(5)33)10-9-15(3)24(32)26-31(38,16(4)28(37)44-26)27(42-19(7)35)25(29)30(22)13-39-30/h14,16,20-22,24-27,38H,3,9-13H2,1-2,4-8H3
InChI Key BPTIHLAEBKDNDC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H43ClO12
Molecular Weight 643.10 g/mol
Exact Mass 642.2443045 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.78
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2,12,14-Triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-16-yl) 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9863 98.63%
Caco-2 - 0.8039 80.39%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7848 78.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8159 81.59%
OATP1B3 inhibitior + 0.8484 84.84%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9027 90.27%
P-glycoprotein inhibitior + 0.7744 77.44%
P-glycoprotein substrate + 0.5973 59.73%
CYP3A4 substrate + 0.7173 71.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8703 87.03%
CYP3A4 inhibition - 0.8260 82.60%
CYP2C9 inhibition - 0.7200 72.00%
CYP2C19 inhibition - 0.8156 81.56%
CYP2D6 inhibition - 0.9105 91.05%
CYP1A2 inhibition - 0.7172 71.72%
CYP2C8 inhibition + 0.5885 58.85%
CYP inhibitory promiscuity - 0.9066 90.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8182 81.82%
Carcinogenicity (trinary) Non-required 0.4262 42.62%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.6062 60.62%
Skin corrosion - 0.8968 89.68%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4906 49.06%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.5053 50.53%
skin sensitisation - 0.7981 79.81%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.6855 68.55%
Acute Oral Toxicity (c) III 0.5910 59.10%
Estrogen receptor binding + 0.7483 74.83%
Androgen receptor binding + 0.6658 66.58%
Thyroid receptor binding + 0.5298 52.98%
Glucocorticoid receptor binding + 0.7521 75.21%
Aromatase binding + 0.7134 71.34%
PPAR gamma + 0.7247 72.47%
Honey bee toxicity - 0.6367 63.67%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5500 55.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.51% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.68% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.65% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.31% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 92.24% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.81% 96.47%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.66% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.99% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.39% 98.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.76% 89.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.22% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.77% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.74% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.43% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.24% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.80% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.70% 94.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.91% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.88% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.06% 94.80%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.95% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 80.78% 97.79%
CHEMBL5255 O00206 Toll-like receptor 4 80.03% 92.50%

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 14633722
LOTUS LTS0039728
wikiData Q104943899