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Methyl 3,4-dihydroxy-6-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1,1,3a,8a,8b-pentamethyl-2-oxo-3b,4,5,5a,6,7,8,9,10,10a-decahydroindeno[6,7-e]indene-3-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 a7777e2f-892a-49a5-91e0-be8d577d82a0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name methyl 3,4-dihydroxy-6-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1,1,3a,8a,8b-pentamethyl-2-oxo-3b,4,5,5a,6,7,8,9,10,10a-decahydroindeno[6,7-e]indene-3-carboxylate
SMILES (Canonical) CC(=CC(=O)CC(C)(C1CCC2(C1CC(C3C2(CCC4C3(C(C(=O)C4(C)C)(C(=O)OC)O)C)C)O)C)O)C
SMILES (Isomeric) CC(=CC(=O)CC(C)(C1CCC2(C1CC(C3C2(CCC4C3(C(C(=O)C4(C)C)(C(=O)OC)O)C)C)O)C)O)C
InChI InChI=1S/C31H48O7/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)24(34)31(37,25(35)38-9)30(22,23)8/h14,19-23,33,36-37H,10-13,15-16H2,1-9H3
InChI Key OOCMSYOXAFXUFK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H48O7
Molecular Weight 532.70 g/mol
Exact Mass 532.34000387 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.01
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 3,4-dihydroxy-6-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1,1,3a,8a,8b-pentamethyl-2-oxo-3b,4,5,5a,6,7,8,9,10,10a-decahydroindeno[6,7-e]indene-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9892 98.92%
Caco-2 - 0.6821 68.21%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8216 82.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8150 81.50%
OATP1B3 inhibitior - 0.3545 35.45%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7282 72.82%
BSEP inhibitior + 0.8914 89.14%
P-glycoprotein inhibitior + 0.6486 64.86%
P-glycoprotein substrate + 0.5344 53.44%
CYP3A4 substrate + 0.6988 69.88%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.9105 91.05%
CYP3A4 inhibition - 0.7731 77.31%
CYP2C9 inhibition - 0.6959 69.59%
CYP2C19 inhibition - 0.7614 76.14%
CYP2D6 inhibition - 0.9563 95.63%
CYP1A2 inhibition - 0.8277 82.77%
CYP2C8 inhibition + 0.4540 45.40%
CYP inhibitory promiscuity - 0.9094 90.94%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6734 67.34%
Eye corrosion - 0.9943 99.43%
Eye irritation - 0.9200 92.00%
Skin irritation + 0.6032 60.32%
Skin corrosion - 0.9553 95.53%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3758 37.58%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6022 60.22%
skin sensitisation - 0.8147 81.47%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6795 67.95%
Acute Oral Toxicity (c) I 0.5840 58.40%
Estrogen receptor binding + 0.7698 76.98%
Androgen receptor binding + 0.7944 79.44%
Thyroid receptor binding + 0.6006 60.06%
Glucocorticoid receptor binding + 0.7725 77.25%
Aromatase binding + 0.8053 80.53%
PPAR gamma + 0.6466 64.66%
Honey bee toxicity - 0.7441 74.41%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9932 99.32%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.21% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.67% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.44% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.12% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.93% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 93.10% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.42% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.30% 82.69%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.44% 89.34%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.34% 95.56%
CHEMBL2581 P07339 Cathepsin D 87.73% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 86.96% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.14% 100.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.02% 90.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.82% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.78% 94.23%
CHEMBL5028 O14672 ADAM10 84.68% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.43% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 84.35% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.85% 97.14%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.69% 97.28%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.84% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.64% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.29% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.11% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.93% 91.03%
CHEMBL1902 P62942 FK506-binding protein 1A 80.41% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.10% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.09% 94.75%

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 162941012
LOTUS LTS0226572
wikiData Q105195300