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(2,2a,4-Trihydroxy-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-3-yl)methyl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

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 8c35000b-de4d-4c34-a3c4-88b6f154341b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (2,2a,4-trihydroxy-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-3-yl)methyl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
SMILES (Canonical) CC1=C(C(=CC(=C1Cl)OC)O)C(=O)OCC2C(C3CC(CC3C4(C2(C(C4)O)O)C)(C)C)O
SMILES (Isomeric) CC1=C(C(=CC(=C1Cl)OC)O)C(=O)OCC2C(C3CC(CC3C4(C2(C(C4)O)O)C)(C)C)O
InChI InChI=1S/C24H33ClO7/c1-11-18(15(26)6-16(31-5)19(11)25)21(29)32-10-14-20(28)12-7-22(2,3)8-13(12)23(4)9-17(27)24(14,23)30/h6,12-14,17,20,26-28,30H,7-10H2,1-5H3
InChI Key QDXBMSKCOMLNLC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H33ClO7
Molecular Weight 469.00 g/mol
Exact Mass 468.1914811 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.06
H-Bond Acceptor 7
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 (2,2a,4-Trihydroxy-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-3-yl)methyl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9820 98.20%
Caco-2 - 0.6996 69.96%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7818 78.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8695 86.95%
OATP1B3 inhibitior + 0.8762 87.62%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8724 87.24%
P-glycoprotein inhibitior - 0.5805 58.05%
P-glycoprotein substrate - 0.5933 59.33%
CYP3A4 substrate + 0.7005 70.05%
CYP2C9 substrate + 0.6064 60.64%
CYP2D6 substrate - 0.8397 83.97%
CYP3A4 inhibition - 0.7976 79.76%
CYP2C9 inhibition - 0.7603 76.03%
CYP2C19 inhibition - 0.8144 81.44%
CYP2D6 inhibition - 0.9126 91.26%
CYP1A2 inhibition - 0.5765 57.65%
CYP2C8 inhibition + 0.7562 75.62%
CYP inhibitory promiscuity - 0.8495 84.95%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8949 89.49%
Carcinogenicity (trinary) Non-required 0.5745 57.45%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9149 91.49%
Skin irritation - 0.6954 69.54%
Skin corrosion - 0.9331 93.31%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5275 52.75%
Micronuclear - 0.8041 80.41%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8223 82.23%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7521 75.21%
Acute Oral Toxicity (c) III 0.5527 55.27%
Estrogen receptor binding + 0.8419 84.19%
Androgen receptor binding + 0.7279 72.79%
Thyroid receptor binding + 0.7087 70.87%
Glucocorticoid receptor binding + 0.7477 74.77%
Aromatase binding + 0.8160 81.60%
PPAR gamma + 0.6129 61.29%
Honey bee toxicity - 0.8560 85.60%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5700 57.00%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.12% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.46% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.29% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.76% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.58% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.32% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.88% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.31% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.08% 91.07%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.32% 97.25%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.55% 89.62%
CHEMBL4208 P20618 Proteasome component C5 85.80% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.41% 85.14%
CHEMBL2535 P11166 Glucose transporter 85.36% 98.75%
CHEMBL1871 P10275 Androgen Receptor 85.25% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.92% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.90% 96.90%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.92% 96.61%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.16% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.66% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.45% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.94% 95.50%
CHEMBL3194 P02766 Transthyretin 80.18% 90.71%

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 163010407
LOTUS LTS0254102
wikiData Q104195713