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methyl 2,3,4-trihydroxy-6-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1,1,3a,8a,8b-pentamethyl-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylate

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 05a5441d-6697-48cf-bd3e-494f1712cd1c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name methyl 2,3,4-trihydroxy-6-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1,1,3a,8a,8b-pentamethyl-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylate
SMILES (Canonical) CC(=CC(=O)CC(C)(C1CCC2(C1CC(C3C2(CCC4C3(C(C(C4(C)C)(C(=O)OC)O)O)C)C)O)C)O)C
SMILES (Isomeric) CC(=CC(=O)CC(C)(C1CCC2(C1CC(C3C2(CCC4C3(C(C(C4(C)C)(C(=O)OC)O)O)C)C)O)C)O)C
InChI InChI=1S/C31H50O7/c1-17(2)14-18(32)16-29(7,36)19-10-12-27(5)20(19)15-21(33)23-28(27,6)13-11-22-26(3,4)31(37,25(35)38-9)24(34)30(22,23)8/h14,19-24,33-34,36-37H,10-13,15-16H2,1-9H3
InChI Key FTBVGAOMLLIHDV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O7
Molecular Weight 534.70 g/mol
Exact Mass 534.35565393 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 3.80
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 2,3,4-trihydroxy-6-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1,1,3a,8a,8b-pentamethyl-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9815 98.15%
Caco-2 - 0.7239 72.39%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8313 83.13%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.8470 84.70%
OATP1B3 inhibitior - 0.3156 31.56%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7282 72.82%
BSEP inhibitior + 0.9341 93.41%
P-glycoprotein inhibitior - 0.4595 45.95%
P-glycoprotein substrate + 0.5366 53.66%
CYP3A4 substrate + 0.7209 72.09%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.9063 90.63%
CYP3A4 inhibition - 0.7711 77.11%
CYP2C9 inhibition - 0.6830 68.30%
CYP2C19 inhibition - 0.7204 72.04%
CYP2D6 inhibition - 0.9564 95.64%
CYP1A2 inhibition - 0.7974 79.74%
CYP2C8 inhibition + 0.5539 55.39%
CYP inhibitory promiscuity - 0.9450 94.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6844 68.44%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.9150 91.50%
Skin irritation + 0.5681 56.81%
Skin corrosion - 0.9504 95.04%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4558 45.58%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5537 55.37%
skin sensitisation - 0.8140 81.40%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6478 64.78%
Acute Oral Toxicity (c) I 0.5099 50.99%
Estrogen receptor binding + 0.6958 69.58%
Androgen receptor binding + 0.7966 79.66%
Thyroid receptor binding + 0.5848 58.48%
Glucocorticoid receptor binding + 0.6947 69.47%
Aromatase binding + 0.7862 78.62%
PPAR gamma + 0.5989 59.89%
Honey bee toxicity - 0.6670 66.70%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9940 99.40%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.10% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.54% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.26% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.66% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.09% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.66% 91.07%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 90.39% 95.27%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.28% 82.69%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.69% 89.34%
CHEMBL5028 O14672 ADAM10 87.34% 97.50%
CHEMBL2996 Q05655 Protein kinase C delta 87.07% 97.79%
CHEMBL2581 P07339 Cathepsin D 86.50% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 86.43% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.70% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.56% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.37% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.30% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.12% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.46% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.25% 86.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.15% 91.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.99% 94.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.26% 89.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.65% 96.61%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.20% 91.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.43% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.38% 95.89%
CHEMBL2664 P23526 Adenosylhomocysteinase 80.17% 86.67%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.05% 96.95%

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.
Viburnum dilatatum

Cross-Links

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PubChem 163056934
LOTUS LTS0259565
wikiData Q105000960