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[6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,9,10-tetrahydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-5-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 1bb84185-ae65-473b-8f68-f070164e9a65
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,9,10-tetrahydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-5-yl] benzoate
SMILES (Canonical) CC1=C2C(C(C3(C(CC(C(C3C(C2(CC1O)C(C)(C)O)O)(COC(=O)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O
SMILES (Isomeric) CC1=C2C(C(C3(C(CC(C(C3C(C2(CC1O)C(C)(C)O)O)(COC(=O)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O
InChI InChI=1S/C33H44O13/c1-16-21(37)14-32(30(5,6)41)24(16)25(38)28(46-29(40)20-11-9-8-10-12-20)31(7)22(44-18(3)35)13-23(45-19(4)36)33(42,15-43-17(2)34)26(31)27(32)39/h8-12,21-23,25-28,37-39,41-42H,13-15H2,1-7H3
InChI Key LERGIFKZIYQODU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H44O13
Molecular Weight 648.70 g/mol
Exact Mass 648.27819145 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.97
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,9,10-tetrahydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-5-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 + 0.9843 98.43%
Caco-2 - 0.8046 80.46%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8076 80.76%
OATP2B1 inhibitior - 0.7166 71.66%
OATP1B1 inhibitior + 0.8556 85.56%
OATP1B3 inhibitior + 0.9162 91.62%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9093 90.93%
BSEP inhibitior + 0.8714 87.14%
P-glycoprotein inhibitior + 0.7425 74.25%
P-glycoprotein substrate + 0.5945 59.45%
CYP3A4 substrate + 0.6791 67.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8683 86.83%
CYP3A4 inhibition - 0.8480 84.80%
CYP2C9 inhibition - 0.6486 64.86%
CYP2C19 inhibition - 0.7860 78.60%
CYP2D6 inhibition - 0.8987 89.87%
CYP1A2 inhibition - 0.7739 77.39%
CYP2C8 inhibition + 0.7737 77.37%
CYP inhibitory promiscuity - 0.7292 72.92%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6708 67.08%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.8953 89.53%
Skin irritation - 0.6027 60.27%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7000 70.00%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.5051 50.51%
skin sensitisation - 0.7932 79.32%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5467 54.67%
Acute Oral Toxicity (c) III 0.5723 57.23%
Estrogen receptor binding + 0.7937 79.37%
Androgen receptor binding + 0.6968 69.68%
Thyroid receptor binding + 0.5529 55.29%
Glucocorticoid receptor binding + 0.6662 66.62%
Aromatase binding + 0.6875 68.75%
PPAR gamma + 0.6956 69.56%
Honey bee toxicity - 0.7459 74.59%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9962 99.62%

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
CHEMBL2581 P07339 Cathepsin D 97.46% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.45% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.12% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.31% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 93.54% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.58% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 90.35% 91.49%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.40% 95.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.32% 94.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.37% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.81% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.53% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 84.91% 97.79%
CHEMBL5028 O14672 ADAM10 84.40% 97.50%
CHEMBL2535 P11166 Glucose transporter 83.84% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.45% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.32% 91.07%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.33% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.58% 99.17%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.19% 81.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.03% 95.89%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.87% 90.24%

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 sumatrana

Cross-Links

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PubChem 72779118
LOTUS LTS0139481
wikiData Q105150747