Quinghaosu V

Details

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Internal ID 710650ed-90ad-48bf-bad0-6a4258dd8c34
Taxonomy Organoheterocyclic compounds > Lactones > Delta valerolactones
IUPAC Name (1S,5R,8R,9S,12R,13S)-12-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
SMILES (Canonical) CC1CCC2C3C1CCC(C3OC(=O)C2=C)(C)O
SMILES (Isomeric) C[C@@H]1CC[C@@H]2[C@@H]3[C@H]1CC[C@@]([C@H]3OC(=O)C2=C)(C)O
InChI InChI=1S/C15H22O3/c1-8-4-5-11-9(2)14(16)18-13-12(11)10(8)6-7-15(13,3)17/h8,10-13,17H,2,4-7H2,1,3H3/t8-,10+,11+,12+,13+,15-/m1/s1
InChI Key YDQMBNMUQASHKN-IEFGFUDGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H22O3
Molecular Weight 250.33 g/mol
Exact Mass 250.15689456 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.29
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 Quinghaosu V

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9925 99.25%
Caco-2 + 0.8331 83.31%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Mitochondria 0.6998 69.98%
OATP2B1 inhibitior - 0.8539 85.39%
OATP1B1 inhibitior + 0.8834 88.34%
OATP1B3 inhibitior + 0.9636 96.36%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5849 58.49%
BSEP inhibitior - 0.9601 96.01%
P-glycoprotein inhibitior - 0.9048 90.48%
P-glycoprotein substrate - 0.8773 87.73%
CYP3A4 substrate + 0.5877 58.77%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.8539 85.39%
CYP3A4 inhibition - 0.6088 60.88%
CYP2C9 inhibition - 0.9396 93.96%
CYP2C19 inhibition - 0.8325 83.25%
CYP2D6 inhibition - 0.9401 94.01%
CYP1A2 inhibition - 0.7656 76.56%
CYP2C8 inhibition - 0.7972 79.72%
CYP inhibitory promiscuity - 0.9728 97.28%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6143 61.43%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.8174 81.74%
Skin irritation + 0.5298 52.98%
Skin corrosion - 0.9210 92.10%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition - 0.6334 63.34%
Micronuclear - 0.8300 83.00%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.6070 60.70%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.7058 70.58%
Acute Oral Toxicity (c) III 0.5116 51.16%
Estrogen receptor binding + 0.6483 64.83%
Androgen receptor binding + 0.6465 64.65%
Thyroid receptor binding + 0.5513 55.13%
Glucocorticoid receptor binding + 0.7348 73.48%
Aromatase binding - 0.6956 69.56%
PPAR gamma + 0.5201 52.01%
Honey bee toxicity - 0.9019 90.19%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9801 98.01%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.15% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.12% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.41% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.41% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.04% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.65% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.07% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.56% 97.14%
CHEMBL1902 P62942 FK506-binding protein 1A 82.36% 97.05%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.22% 92.94%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.89% 94.80%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.58% 96.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 21632760
NPASS NPC21464