3-Hydroxymollugin

Details

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Internal ID 61a961f3-3829-40aa-b664-93a9b1ac1f0f
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name methyl 3,6-dihydroxy-2,2-dimethylbenzo[h]chromene-5-carboxylate
SMILES (Canonical) CC1(C(=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)O)C
SMILES (Isomeric) CC1(C(=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)O)C
InChI InChI=1S/C17H16O5/c1-17(2)12(18)8-11-13(16(20)21-3)14(19)9-6-4-5-7-10(9)15(11)22-17/h4-8,18-19H,1-3H3
InChI Key MCOTTYOKTYHERV-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C17H16O5
Molecular Weight 300.30 g/mol
Exact Mass 300.09977361 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.40
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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2'-Hydroxymollugin
SCHEMBL16453579
AKOS040735708

2D Structure

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2D Structure of 3-Hydroxymollugin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9757 97.57%
Caco-2 + 0.5829 58.29%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Mitochondria 0.7174 71.74%
OATP2B1 inhibitior - 0.8606 86.06%
OATP1B1 inhibitior + 0.7796 77.96%
OATP1B3 inhibitior + 0.9351 93.51%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.7476 74.76%
P-glycoprotein substrate - 0.8222 82.22%
CYP3A4 substrate + 0.6480 64.80%
CYP2C9 substrate - 0.7992 79.92%
CYP2D6 substrate - 0.8728 87.28%
CYP3A4 inhibition - 0.7228 72.28%
CYP2C9 inhibition - 0.8010 80.10%
CYP2C19 inhibition + 0.6928 69.28%
CYP2D6 inhibition - 0.7844 78.44%
CYP1A2 inhibition + 0.5335 53.35%
CYP2C8 inhibition + 0.6657 66.57%
CYP inhibitory promiscuity + 0.6043 60.43%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4515 45.15%
Eye corrosion - 0.9885 98.85%
Eye irritation + 0.7152 71.52%
Skin irritation - 0.7444 74.44%
Skin corrosion - 0.9664 96.64%
Ames mutagenesis + 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7315 73.15%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5533 55.33%
skin sensitisation - 0.8311 83.11%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.5480 54.80%
Acute Oral Toxicity (c) III 0.6074 60.74%
Estrogen receptor binding + 0.8854 88.54%
Androgen receptor binding + 0.6929 69.29%
Thyroid receptor binding + 0.7189 71.89%
Glucocorticoid receptor binding + 0.9139 91.39%
Aromatase binding + 0.8332 83.32%
PPAR gamma + 0.9139 91.39%
Honey bee toxicity - 0.8675 86.75%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9844 98.44%

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 99.58% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.62% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.12% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.86% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.40% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.04% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.46% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 84.46% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.29% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 83.25% 94.73%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.58% 92.67%
CHEMBL5028 O14672 ADAM10 81.91% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.23% 94.00%

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 46187192
NPASS NPC232681
LOTUS LTS0123991
wikiData Q105161345