5-[3-(2-formyl-2,10-dihydroxy-4,4,8-trimethyl-11,15-dioxo-12-propan-2-yl-13-tetracyclo[10.2.1.01,9.03,8]pentadec-9-enyl)but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

Details

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Internal ID e4f8d95f-6928-47da-bddb-37a899757f23
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 5-[3-(2-formyl-2,10-dihydroxy-4,4,8-trimethyl-11,15-dioxo-12-propan-2-yl-13-tetracyclo[10.2.1.01,9.03,8]pentadec-9-enyl)but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILES (Canonical) CC(C)C12C(CC3(C1=O)C(=C(C2=O)O)C4(CCCC(C4C3(C=O)O)(C)C)C)C(=CCC5C(=C)CCC6C5(CCCC6(C)C(=O)O)C)C
SMILES (Isomeric) CC(C)C12C(CC3(C1=O)C(=C(C2=O)O)C4(CCCC(C4C3(C=O)O)(C)C)C)C(=CCC5C(=C)CCC6C5(CCCC6(C)C(=O)O)C)C
InChI InChI=1S/C40H56O7/c1-22(2)40-26(24(4)12-14-25-23(3)13-15-27-35(25,7)17-11-18-36(27,8)33(45)46)20-38(32(40)44)29(28(42)30(40)43)37(9)19-10-16-34(5,6)31(37)39(38,47)21-41/h12,21-22,25-27,31,42,47H,3,10-11,13-20H2,1-2,4-9H3,(H,45,46)
InChI Key DKYQABXJYMHVGK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H56O7
Molecular Weight 648.90 g/mol
Exact Mass 648.40260412 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 7.58
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[3-(2-formyl-2,10-dihydroxy-4,4,8-trimethyl-11,15-dioxo-12-propan-2-yl-13-tetracyclo[10.2.1.01,9.03,8]pentadec-9-enyl)but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9852 98.52%
Caco-2 - 0.7820 78.20%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8045 80.45%
OATP2B1 inhibitior + 0.5735 57.35%
OATP1B1 inhibitior + 0.7755 77.55%
OATP1B3 inhibitior - 0.4478 44.78%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6532 65.32%
BSEP inhibitior + 0.9370 93.70%
P-glycoprotein inhibitior + 0.7552 75.52%
P-glycoprotein substrate + 0.6450 64.50%
CYP3A4 substrate + 0.7245 72.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8909 89.09%
CYP3A4 inhibition - 0.8453 84.53%
CYP2C9 inhibition - 0.6625 66.25%
CYP2C19 inhibition - 0.7952 79.52%
CYP2D6 inhibition - 0.9378 93.78%
CYP1A2 inhibition - 0.7547 75.47%
CYP2C8 inhibition + 0.6916 69.16%
CYP inhibitory promiscuity - 0.8754 87.54%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6633 66.33%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9086 90.86%
Skin irritation + 0.5849 58.49%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6752 67.52%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.7057 70.57%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.7003 70.03%
Acute Oral Toxicity (c) I 0.4516 45.16%
Estrogen receptor binding + 0.7177 71.77%
Androgen receptor binding + 0.7320 73.20%
Thyroid receptor binding + 0.5907 59.07%
Glucocorticoid receptor binding + 0.7968 79.68%
Aromatase binding + 0.7030 70.30%
PPAR gamma + 0.6832 68.32%
Honey bee toxicity - 0.7491 74.91%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6700 67.00%
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
CHEMBL4040 P28482 MAP kinase ERK2 99.61% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.33% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.81% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.47% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.02% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.08% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.87% 95.56%
CHEMBL233 P35372 Mu opioid receptor 89.53% 97.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.09% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.37% 93.00%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 87.09% 95.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.50% 93.03%
CHEMBL1937 Q92769 Histone deacetylase 2 85.95% 94.75%
CHEMBL340 P08684 Cytochrome P450 3A4 84.24% 91.19%
CHEMBL268 P43235 Cathepsin K 84.18% 96.85%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.97% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.25% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.31% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.73% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.30% 89.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.24% 89.50%
CHEMBL2514 O95665 Neurotensin receptor 2 80.24% 100.00%

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.
Taiwania cryptomerioides

Cross-Links

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PubChem 162861526
LOTUS LTS0168353
wikiData Q104983934