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[(4R,5R,5aS,6S,8S,9aR,10S,10aS)-10-acetyloxy-4,6,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-oxo-1,4,5,6,7,8,9a,10-octahydrobenzo[g]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 3584421e-1af7-4d94-bec8-6ad102d0f01e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(4R,5R,5aS,6S,8S,9aR,10S,10aS)-10-acetyloxy-4,6,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-oxo-1,4,5,6,7,8,9a,10-octahydrobenzo[g]azulen-5-yl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H36O9/c1-14-18(31)12-20(33)28(6)22(14)24(37-16(3)30)29(27(4,5)36)13-19(32)15(2)21(29)23(34)25(28)38-26(35)17-10-8-7-9-11-17/h7-11,18,20,22-25,31,33-34,36H,1,12-13H2,2-6H3/t18-,20-,22-,23+,24-,25-,28+,29-/m0/s1
InChI Key UQYLAJTXHQHIIU-ZUFPGJQMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H36O9
Molecular Weight 528.60 g/mol
Exact Mass 528.23593272 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 1.87
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(4R,5R,5aS,6S,8S,9aR,10S,10aS)-10-acetyloxy-4,6,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-oxo-1,4,5,6,7,8,9a,10-octahydrobenzo[g]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 + 0.9844 98.44%
Caco-2 - 0.7714 77.14%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6712 67.12%
OATP2B1 inhibitior - 0.7111 71.11%
OATP1B1 inhibitior + 0.8568 85.68%
OATP1B3 inhibitior + 0.8098 80.98%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.5895 58.95%
P-glycoprotein inhibitior + 0.6625 66.25%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6841 68.41%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8998 89.98%
CYP3A4 inhibition - 0.6692 66.92%
CYP2C9 inhibition - 0.6881 68.81%
CYP2C19 inhibition - 0.7480 74.80%
CYP2D6 inhibition - 0.8828 88.28%
CYP1A2 inhibition - 0.7649 76.49%
CYP2C8 inhibition + 0.6982 69.82%
CYP inhibitory promiscuity - 0.7931 79.31%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5964 59.64%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.8967 89.67%
Skin irritation - 0.5895 58.95%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7775 77.75%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.6836 68.36%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.6667 66.67%
Acute Oral Toxicity (c) III 0.3777 37.77%
Estrogen receptor binding + 0.6866 68.66%
Androgen receptor binding + 0.6931 69.31%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6706 67.06%
Aromatase binding + 0.5797 57.97%
PPAR gamma + 0.6629 66.29%
Honey bee toxicity - 0.7355 73.55%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9963 99.63%

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 98.19% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 97.49% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.74% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.88% 95.56%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 92.12% 81.11%
CHEMBL221 P23219 Cyclooxygenase-1 91.87% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.81% 99.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.32% 94.62%
CHEMBL2996 Q05655 Protein kinase C delta 88.28% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.15% 91.11%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.75% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 85.64% 91.19%
CHEMBL5028 O14672 ADAM10 85.32% 97.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.32% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.55% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.85% 93.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.71% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.41% 95.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.35% 83.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.55% 96.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.45% 82.69%

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 21576565
NPASS NPC30169