7-Hydroxy-5,9,13-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadeca-4,7-dien-6-one

Details

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Internal ID 4a71d10c-f5fb-4f5c-bd43-2b1d0bc06658
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name 7-hydroxy-5,9,13-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadeca-4,7-dien-6-one
SMILES (Canonical) CC1=C2CCC34CC(CCC3C2(C=C(C1=O)O)C)(C5C4O5)C
SMILES (Isomeric) CC1=C2CCC34CC(CCC3C2(C=C(C1=O)O)C)(C5C4O5)C
InChI InChI=1S/C19H24O3/c1-10-11-4-7-19-9-17(2,15-16(19)22-15)6-5-13(19)18(11,3)8-12(20)14(10)21/h8,13,15-16,20H,4-7,9H2,1-3H3
InChI Key AWRVRRYXPDHNKT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H24O3
Molecular Weight 300.40 g/mol
Exact Mass 300.17254462 g/mol
Topological Polar Surface Area (TPSA) 49.80 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.70
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-Hydroxy-5,9,13-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadeca-4,7-dien-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9933 99.33%
Caco-2 + 0.8721 87.21%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.5963 59.63%
OATP2B1 inhibitior - 0.8648 86.48%
OATP1B1 inhibitior + 0.8774 87.74%
OATP1B3 inhibitior + 0.9841 98.41%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior - 0.8292 82.92%
P-glycoprotein inhibitior - 0.7935 79.35%
P-glycoprotein substrate - 0.8692 86.92%
CYP3A4 substrate + 0.6412 64.12%
CYP2C9 substrate - 0.8170 81.70%
CYP2D6 substrate - 0.8664 86.64%
CYP3A4 inhibition - 0.8702 87.02%
CYP2C9 inhibition - 0.7972 79.72%
CYP2C19 inhibition - 0.8096 80.96%
CYP2D6 inhibition - 0.9153 91.53%
CYP1A2 inhibition + 0.5495 54.95%
CYP2C8 inhibition - 0.8118 81.18%
CYP inhibitory promiscuity - 0.8512 85.12%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5910 59.10%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9346 93.46%
Skin irritation - 0.5272 52.72%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4655 46.55%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.6539 65.39%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6120 61.20%
Acute Oral Toxicity (c) III 0.5364 53.64%
Estrogen receptor binding + 0.8169 81.69%
Androgen receptor binding + 0.6446 64.46%
Thyroid receptor binding + 0.7511 75.11%
Glucocorticoid receptor binding + 0.7510 75.10%
Aromatase binding + 0.6601 66.01%
PPAR gamma + 0.7471 74.71%
Honey bee toxicity - 0.8917 89.17%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9808 98.08%

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 97.49% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.30% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.39% 94.45%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.90% 93.40%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.04% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.93% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.25% 99.23%
CHEMBL2581 P07339 Cathepsin D 85.24% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 84.39% 94.75%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.35% 96.38%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.22% 93.04%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.42% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 83.11% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.52% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.13% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.25% 93.03%

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.
Excoecaria parvifolia

Cross-Links

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PubChem 73231411
LOTUS LTS0223766
wikiData Q104920232