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methyl 4-[9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoate

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 5173d640-4815-4329-b3d9-67519137a20d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name methyl 4-[9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoate
SMILES (Canonical) CC(CCC(=O)OC)C1CCC2(C1(CC(=O)C3=C2C(CC(C3(C)CCC(=O)OC)C(=C)C)O)C)C
SMILES (Isomeric) CC(CCC(=O)OC)C1CCC2(C1(CC(=O)C3=C2C(CC(C3(C)CCC(=O)OC)C(=C)C)O)C)C
InChI InChI=1S/C29H44O6/c1-17(2)20-15-21(30)26-25(27(20,4)13-12-24(33)35-8)22(31)16-29(6)19(11-14-28(26,29)5)18(3)9-10-23(32)34-7/h18-21,30H,1,9-16H2,2-8H3
InChI Key UGJXEHKMCJXGAZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H44O6
Molecular Weight 488.70 g/mol
Exact Mass 488.31378912 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.18
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 4-[9-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-5-oxo-7-prop-1-en-2-yl-2,3,4,7,8,9-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]pentanoate

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 - 0.5618 56.18%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7892 78.92%
OATP2B1 inhibitior - 0.7166 71.66%
OATP1B1 inhibitior + 0.8395 83.95%
OATP1B3 inhibitior - 0.2986 29.86%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6771 67.71%
BSEP inhibitior + 0.8959 89.59%
P-glycoprotein inhibitior + 0.6586 65.86%
P-glycoprotein substrate + 0.6767 67.67%
CYP3A4 substrate + 0.6983 69.83%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.6881 68.81%
CYP2C9 inhibition - 0.8646 86.46%
CYP2C19 inhibition - 0.9098 90.98%
CYP2D6 inhibition - 0.9351 93.51%
CYP1A2 inhibition - 0.7805 78.05%
CYP2C8 inhibition - 0.6537 65.37%
CYP inhibitory promiscuity - 0.8963 89.63%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7046 70.46%
Eye corrosion - 0.9941 99.41%
Eye irritation - 0.9132 91.32%
Skin irritation + 0.6837 68.37%
Skin corrosion - 0.9568 95.68%
Ames mutagenesis - 0.6844 68.44%
Human Ether-a-go-go-Related Gene inhibition - 0.4889 48.89%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8300 83.00%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.6495 64.95%
Acute Oral Toxicity (c) III 0.7317 73.17%
Estrogen receptor binding + 0.6783 67.83%
Androgen receptor binding + 0.7329 73.29%
Thyroid receptor binding + 0.6060 60.60%
Glucocorticoid receptor binding + 0.8091 80.91%
Aromatase binding + 0.7233 72.33%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.6022 60.22%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9967 99.67%

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 98.23% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.99% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.43% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 91.78% 91.19%
CHEMBL2581 P07339 Cathepsin D 89.64% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.50% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.40% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.91% 94.33%
CHEMBL299 P17252 Protein kinase C alpha 86.86% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.46% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.34% 97.25%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.40% 95.71%
CHEMBL2996 Q05655 Protein kinase C delta 85.05% 97.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.66% 85.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.58% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 84.07% 90.17%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.90% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.29% 96.90%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.26% 93.04%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.94% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.78% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.76% 99.23%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.70% 99.17%
CHEMBL237 P41145 Kappa opioid receptor 81.70% 98.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.62% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.04% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.62% 93.03%
CHEMBL5028 O14672 ADAM10 80.55% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.29% 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.
There are no matching plants.

Cross-Links

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PubChem 163064745
LOTUS LTS0120046
wikiData Q104198186