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3-[8-[(2,2-Dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]octanoic acid

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 ea76f874-5f96-4945-a82b-ad19a279f442
Taxonomy Organoheterocyclic compounds > Benzopyrans
IUPAC Name 3-[8-[(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]octanoic acid
SMILES (Canonical) CCCCCC(CC(=O)O)C1=C(C2=C(C(C1=O)(CC=C(C)C)CC3CC(C3(C)C)C(=C)C)OC(C(C2=O)C)C)O
SMILES (Isomeric) CCCCCC(CC(=O)O)C1=C(C2=C(C(C1=O)(CC=C(C)C)CC3CC(C3(C)C)C(=C)C)OC(C(C2=O)C)C)O
InChI InChI=1S/C34H50O6/c1-10-11-12-13-23(16-26(35)36)27-30(38)28-29(37)21(6)22(7)40-32(28)34(31(27)39,15-14-19(2)3)18-24-17-25(20(4)5)33(24,8)9/h14,21-25,38H,4,10-13,15-18H2,1-3,5-9H3,(H,35,36)
InChI Key NHTHKMPWHMRXHW-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H50O6
Molecular Weight 554.80 g/mol
Exact Mass 554.36073931 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 8.60
Atomic LogP (AlogP) 7.90
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[8-[(2,2-Dimethyl-3-prop-1-en-2-ylcyclobutyl)methyl]-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]octanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9779 97.79%
Caco-2 - 0.6470 64.70%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6841 68.41%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.7695 76.95%
OATP1B3 inhibitior + 0.9178 91.78%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9377 93.77%
P-glycoprotein inhibitior + 0.6656 66.56%
P-glycoprotein substrate + 0.6753 67.53%
CYP3A4 substrate + 0.6964 69.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8992 89.92%
CYP3A4 inhibition + 0.8596 85.96%
CYP2C9 inhibition - 0.9034 90.34%
CYP2C19 inhibition - 0.8808 88.08%
CYP2D6 inhibition - 0.9357 93.57%
CYP1A2 inhibition - 0.8646 86.46%
CYP2C8 inhibition + 0.5484 54.84%
CYP inhibitory promiscuity - 0.9079 90.79%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6177 61.77%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8996 89.96%
Skin irritation + 0.5771 57.71%
Skin corrosion - 0.9215 92.15%
Ames mutagenesis - 0.6223 62.23%
Human Ether-a-go-go-Related Gene inhibition - 0.5952 59.52%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.6106 61.06%
skin sensitisation - 0.7502 75.02%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.8007 80.07%
Acute Oral Toxicity (c) III 0.6780 67.80%
Estrogen receptor binding + 0.7283 72.83%
Androgen receptor binding + 0.7044 70.44%
Thyroid receptor binding - 0.5054 50.54%
Glucocorticoid receptor binding + 0.8394 83.94%
Aromatase binding + 0.7376 73.76%
PPAR gamma + 0.6604 66.04%
Honey bee toxicity - 0.7672 76.72%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5445 54.45%
Fish aquatic toxicity + 0.9959 99.59%

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 98.58% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.39% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.31% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 90.97% 90.17%
CHEMBL299 P17252 Protein kinase C alpha 90.18% 98.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.08% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 89.82% 91.19%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 88.88% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.76% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.66% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.55% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.26% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.85% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.62% 99.23%
CHEMBL240 Q12809 HERG 84.46% 89.76%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.38% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 83.36% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 82.70% 92.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.65% 93.00%
CHEMBL2514 O95665 Neurotensin receptor 2 82.52% 100.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.47% 91.38%
CHEMBL3776 Q14790 Caspase-8 81.92% 97.06%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.61% 97.25%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 81.60% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.17% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.25% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.02% 95.50%

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.
Calophyllum verticillatum

Cross-Links

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PubChem 13915585
LOTUS LTS0116964
wikiData Q105179575