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[2,5,6,10-tetraacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate

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 21e58790-59c4-4e2f-922b-86bf45033343
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [2,5,6,10-tetraacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
SMILES (Canonical) CC1=C2C(C(C3(C(CC(C(=C)C3C(C2(CC1OC(=O)C)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4
SMILES (Isomeric) CC1=C2C(C(C3(C(CC(C(=C)C3C(C2(CC1OC(=O)C)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4
InChI InChI=1S/C35H44O12/c1-17-24(40)15-26(44-20(4)37)34(9)28(17)30(45-21(5)38)35(33(7,8)42)16-25(43-19(3)36)18(2)27(35)29(31(34)46-22(6)39)47-32(41)23-13-11-10-12-14-23/h10-14,24-26,28-31,40,42H,1,15-16H2,2-9H3
InChI Key JQCUSGKZTBCFPV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H44O12
Molecular Weight 656.70 g/mol
Exact Mass 656.28327683 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 3.37
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2,5,6,10-tetraacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9949 99.49%
Caco-2 - 0.7913 79.13%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7302 73.02%
OATP2B1 inhibitior - 0.5723 57.23%
OATP1B1 inhibitior + 0.8665 86.65%
OATP1B3 inhibitior + 0.7896 78.96%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7834 78.34%
P-glycoprotein inhibitior + 0.8421 84.21%
P-glycoprotein substrate + 0.5078 50.78%
CYP3A4 substrate + 0.6941 69.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8683 86.83%
CYP3A4 inhibition - 0.6628 66.28%
CYP2C9 inhibition - 0.7164 71.64%
CYP2C19 inhibition - 0.7635 76.35%
CYP2D6 inhibition - 0.8977 89.77%
CYP1A2 inhibition - 0.7668 76.68%
CYP2C8 inhibition + 0.8386 83.86%
CYP inhibitory promiscuity - 0.8746 87.46%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5657 56.57%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.8937 89.37%
Skin irritation - 0.5962 59.62%
Skin corrosion - 0.9277 92.77%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4203 42.03%
Micronuclear - 0.5600 56.00%
Hepatotoxicity + 0.5262 52.62%
skin sensitisation - 0.6016 60.16%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.5789 57.89%
Acute Oral Toxicity (c) III 0.3834 38.34%
Estrogen receptor binding + 0.7308 73.08%
Androgen receptor binding + 0.7203 72.03%
Thyroid receptor binding + 0.5772 57.72%
Glucocorticoid receptor binding + 0.6935 69.35%
Aromatase binding + 0.6159 61.59%
PPAR gamma + 0.7319 73.19%
Honey bee toxicity - 0.6544 65.44%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9970 99.70%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.59% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.47% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.70% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 94.75% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.27% 96.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.77% 95.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.62% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.56% 82.69%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.39% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.19% 95.56%
CHEMBL2535 P11166 Glucose transporter 86.28% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 84.47% 91.19%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.28% 81.11%
CHEMBL5028 O14672 ADAM10 84.01% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.07% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.67% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.87% 83.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.86% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.29% 97.25%

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.
Taxus cuspidata
Taxus wallichiana var. chinensis

Cross-Links

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PubChem 78385526
LOTUS LTS0252920
wikiData Q105133439