7-Methoxydeoxymorellin

Details

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Internal ID 3552838e-0827-4a21-92ee-8ea7d5dfc992
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
IUPAC Name (1S,2S,17R,19R)-12-hydroxy-17-methoxy-8,8,21,21-tetramethyl-5,19-bis(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione
SMILES (Canonical) CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)(C(=O)C5(OC6(C)C)CC=C(C)C)OC)O)C=CC(O2)(C)C)C
SMILES (Isomeric) CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@](C=C4C3=O)(C(=O)[C@@]5(OC6(C)C)CC=C(C)C)OC)O)C=CC(O2)(C)C)C
InChI InChI=1S/C34H40O7/c1-18(2)10-11-21-27-20(13-14-30(5,6)39-27)25(35)24-26(36)22-16-32(38-9)17-23-31(7,8)41-33(29(32)37,15-12-19(3)4)34(22,23)40-28(21)24/h10,12-14,16,23,35H,11,15,17H2,1-9H3/t23-,32-,33-,34+/m0/s1
InChI Key USLTUZOWPRBQKK-CKBKNJJASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H40O7
Molecular Weight 560.70 g/mol
Exact Mass 560.27740361 g/mol
Topological Polar Surface Area (TPSA) 91.30 Ų
XlogP 6.50
Atomic LogP (AlogP) 6.22
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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(1R,3aS,5R,14aS)-8-hydroxy-5-methoxy-3,3,11,11-tetramethyl-1,13-bis(3-methylbut-2-en-1-yl)-3,3a,4,5-tetrahydro-7H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthene-7,15-dione
CHEBI:66704
Q27135325

2D Structure

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2D Structure of 7-Methoxydeoxymorellin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9940 99.40%
Caco-2 - 0.6784 67.84%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7917 79.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.3221 32.21%
OATP1B3 inhibitior + 0.7928 79.28%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9947 99.47%
P-glycoprotein inhibitior + 0.8335 83.35%
P-glycoprotein substrate + 0.6104 61.04%
CYP3A4 substrate + 0.6898 68.98%
CYP2C9 substrate - 0.8056 80.56%
CYP2D6 substrate - 0.8265 82.65%
CYP3A4 inhibition - 0.5966 59.66%
CYP2C9 inhibition - 0.6293 62.93%
CYP2C19 inhibition + 0.5052 50.52%
CYP2D6 inhibition - 0.8489 84.89%
CYP1A2 inhibition - 0.6488 64.88%
CYP2C8 inhibition + 0.6687 66.87%
CYP inhibitory promiscuity - 0.5304 53.04%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5282 52.82%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.8175 81.75%
Skin irritation - 0.7205 72.05%
Skin corrosion - 0.9308 93.08%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4438 44.38%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.6396 63.96%
skin sensitisation - 0.7379 73.79%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.5521 55.21%
Acute Oral Toxicity (c) III 0.3619 36.19%
Estrogen receptor binding + 0.8362 83.62%
Androgen receptor binding + 0.7735 77.35%
Thyroid receptor binding + 0.6627 66.27%
Glucocorticoid receptor binding + 0.7969 79.69%
Aromatase binding + 0.7766 77.66%
PPAR gamma + 0.7427 74.27%
Honey bee toxicity - 0.6657 66.57%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9812 98.12%

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 99.40% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.01% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 97.33% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.89% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 95.39% 94.75%
CHEMBL2581 P07339 Cathepsin D 93.39% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.97% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.29% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 90.47% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.97% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.08% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.90% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.11% 100.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.49% 91.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.91% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.86% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.02% 97.14%

Plants that contains it

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Cross-Links

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PubChem 70697915
NPASS NPC240340
LOTUS LTS0107347
wikiData Q27135325