3-Methoxymollugin

Details

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Internal ID a1d44a8b-729b-4008-b0a2-0266dfcc42e0
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name methyl 6-hydroxy-3-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate
SMILES (Canonical) CC1(C(=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)OC)C
SMILES (Isomeric) CC1(C(=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)OC)C
InChI InChI=1S/C18H18O5/c1-18(2)13(21-3)9-12-14(17(20)22-4)15(19)10-7-5-6-8-11(10)16(12)23-18/h5-9,19H,1-4H3
InChI Key OCQKAHAAVZGZPO-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C18H18O5
Molecular Weight 314.30 g/mol
Exact Mass 314.11542367 g/mol
Topological Polar Surface Area (TPSA) 65.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.49
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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154706-44-2
methyl 6-hydroxy-3-methoxy-2,2-dimethylbenzo[h]chromene-5-carboxylate
HY-N8988
AKOS032962763
FS-8830
CS-0149490

2D Structure

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2D Structure of 3-Methoxymollugin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9830 98.30%
Caco-2 + 0.7649 76.49%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Mitochondria 0.7077 70.77%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.7761 77.61%
OATP1B3 inhibitior + 0.9667 96.67%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6563 65.63%
P-glycoprotein inhibitior - 0.5216 52.16%
P-glycoprotein substrate - 0.7722 77.22%
CYP3A4 substrate + 0.6573 65.73%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8513 85.13%
CYP3A4 inhibition - 0.5426 54.26%
CYP2C9 inhibition - 0.8969 89.69%
CYP2C19 inhibition + 0.6659 66.59%
CYP2D6 inhibition - 0.8340 83.40%
CYP1A2 inhibition + 0.5197 51.97%
CYP2C8 inhibition + 0.5941 59.41%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4662 46.62%
Eye corrosion - 0.9865 98.65%
Eye irritation + 0.6919 69.19%
Skin irritation - 0.7361 73.61%
Skin corrosion - 0.9731 97.31%
Ames mutagenesis + 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6360 63.60%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.5217 52.17%
skin sensitisation - 0.8284 82.84%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.5776 57.76%
Acute Oral Toxicity (c) III 0.5496 54.96%
Estrogen receptor binding + 0.9238 92.38%
Androgen receptor binding + 0.7052 70.52%
Thyroid receptor binding + 0.7298 72.98%
Glucocorticoid receptor binding + 0.8933 89.33%
Aromatase binding + 0.8585 85.85%
PPAR gamma + 0.9036 90.36%
Honey bee toxicity - 0.8864 88.64%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9835 98.35%

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 99.72% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.46% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.13% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.00% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 90.06% 90.17%
CHEMBL2581 P07339 Cathepsin D 89.19% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.53% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.06% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.83% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.93% 94.45%
CHEMBL5028 O14672 ADAM10 80.86% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.62% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 80.27% 94.73%

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.
Dolichopentas longiflora
Rubia cordifolia

Cross-Links

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PubChem 46187191
LOTUS LTS0139773
wikiData Q105189514