3-deoxy Nagilactone C

Details

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Internal ID 62b68aad-6bc3-4ea7-8cee-45d76c3715cd
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,2S,4R,6S,9S,10R,17R)-10-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione
SMILES (Canonical) CC(C)C1=C2C(C3C4C(CC5C(C4(C2=CC(=O)O1)C)O5)(C(=O)O3)C)O
SMILES (Isomeric) CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@](C[C@@H]5[C@H]([C@@]4(C2=CC(=O)O1)C)O5)(C(=O)O3)C)O
InChI InChI=1S/C19H22O6/c1-7(2)13-11-8(5-10(20)24-13)19(4)15-14(12(11)21)25-17(22)18(15,3)6-9-16(19)23-9/h5,7,9,12,14-16,21H,6H2,1-4H3/t9-,12-,14-,15+,16-,18+,19-/m1/s1
InChI Key XZQNIGOVYWOROY-ZLNDBNLZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H22O6
Molecular Weight 346.40 g/mol
Exact Mass 346.14163842 g/mol
Topological Polar Surface Area (TPSA) 85.40 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.79
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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CHEMBL519842

2D Structure

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2D Structure of 3-deoxy Nagilactone C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9618 96.18%
Caco-2 - 0.5827 58.27%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7004 70.04%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8976 89.76%
OATP1B3 inhibitior + 0.9139 91.39%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8605 86.05%
P-glycoprotein inhibitior - 0.6339 63.39%
P-glycoprotein substrate - 0.5428 54.28%
CYP3A4 substrate + 0.5994 59.94%
CYP2C9 substrate - 0.5862 58.62%
CYP2D6 substrate - 0.8443 84.43%
CYP3A4 inhibition - 0.6398 63.98%
CYP2C9 inhibition - 0.6970 69.70%
CYP2C19 inhibition - 0.7579 75.79%
CYP2D6 inhibition - 0.9196 91.96%
CYP1A2 inhibition - 0.7365 73.65%
CYP2C8 inhibition - 0.7923 79.23%
CYP inhibitory promiscuity - 0.9331 93.31%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4325 43.25%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9595 95.95%
Skin irritation - 0.7160 71.60%
Skin corrosion - 0.8768 87.68%
Ames mutagenesis - 0.5037 50.37%
Human Ether-a-go-go-Related Gene inhibition - 0.7900 79.00%
Micronuclear + 0.5359 53.59%
Hepatotoxicity + 0.6283 62.83%
skin sensitisation - 0.7331 73.31%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.5964 59.64%
Acute Oral Toxicity (c) III 0.3948 39.48%
Estrogen receptor binding + 0.6158 61.58%
Androgen receptor binding + 0.6487 64.87%
Thyroid receptor binding - 0.5638 56.38%
Glucocorticoid receptor binding + 0.6030 60.30%
Aromatase binding - 0.5704 57.04%
PPAR gamma + 0.7194 71.94%
Honey bee toxicity - 0.8491 84.91%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9597 95.97%

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 94.19% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.82% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.87% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.60% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.41% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.98% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.83% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.37% 90.71%
CHEMBL2581 P07339 Cathepsin D 85.18% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 83.95% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.73% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.41% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.91% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.07% 97.09%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.94% 83.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.19% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.44% 97.14%

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.
Ileostylus micranthus

Cross-Links

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PubChem 44576051
LOTUS LTS0145532
wikiData Q105345106