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(7R,16R)-11,18,19,21-tetrahydroxy-7-methyl-7-(4-methylpent-3-enyl)-16-prop-1-en-2-yl-2,8-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 788eb72d-e76d-4085-b757-fba5eae03601
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
IUPAC Name (7R,16R)-11,18,19,21-tetrahydroxy-7-methyl-7-(4-methylpent-3-enyl)-16-prop-1-en-2-yl-2,8-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one
SMILES (Canonical) CC(=CCCC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(C5=C4C(=CC(=C5O)O)O)C(=C)C)O)C)C
SMILES (Isomeric) CC(=CCC[C@@]1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C[C@@H](C5=C4C(=CC(=C5O)O)O)C(=C)C)O)C)C
InChI InChI=1S/C30H30O7/c1-14(2)7-6-9-30(5)10-8-16-22(37-30)13-20(32)25-26(34)18-11-17(15(3)4)23-24(29(18)36-28(16)25)19(31)12-21(33)27(23)35/h7-8,10,12-13,17,31-33,35H,3,6,9,11H2,1-2,4-5H3/t17-,30-/m1/s1
InChI Key XIAMMYUBNVLJFA-BJLXPSRBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H30O7
Molecular Weight 502.60 g/mol
Exact Mass 502.19915329 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.41
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7R,16R)-11,18,19,21-tetrahydroxy-7-methyl-7-(4-methylpent-3-enyl)-16-prop-1-en-2-yl-2,8-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9014 90.14%
Caco-2 - 0.7820 78.20%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6114 61.14%
OATP2B1 inhibitior - 0.7078 70.78%
OATP1B1 inhibitior + 0.8245 82.45%
OATP1B3 inhibitior + 0.9533 95.33%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8754 87.54%
P-glycoprotein inhibitior + 0.7115 71.15%
P-glycoprotein substrate + 0.6578 65.78%
CYP3A4 substrate + 0.6838 68.38%
CYP2C9 substrate - 0.5909 59.09%
CYP2D6 substrate - 0.8229 82.29%
CYP3A4 inhibition - 0.7968 79.68%
CYP2C9 inhibition - 0.5975 59.75%
CYP2C19 inhibition - 0.5789 57.89%
CYP2D6 inhibition - 0.8145 81.45%
CYP1A2 inhibition + 0.5459 54.59%
CYP2C8 inhibition + 0.6668 66.68%
CYP inhibitory promiscuity - 0.6051 60.51%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6826 68.26%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.8039 80.39%
Skin irritation - 0.6580 65.80%
Skin corrosion - 0.8956 89.56%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8866 88.66%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.7371 73.71%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8287 82.87%
Acute Oral Toxicity (c) III 0.6150 61.50%
Estrogen receptor binding + 0.8684 86.84%
Androgen receptor binding + 0.7381 73.81%
Thyroid receptor binding + 0.6862 68.62%
Glucocorticoid receptor binding + 0.8229 82.29%
Aromatase binding + 0.7374 73.74%
PPAR gamma + 0.7445 74.45%
Honey bee toxicity - 0.7207 72.07%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9908 99.08%

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 99.97% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.05% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.65% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.57% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 93.75% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 92.86% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.59% 89.34%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.79% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.65% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.39% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.33% 94.80%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.79% 100.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 88.66% 91.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.12% 96.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 87.53% 85.30%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.62% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.82% 99.17%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.32% 85.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.65% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.73% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.70% 99.23%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.42% 94.42%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.26% 97.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.08% 96.38%

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.
Artocarpus altilis

Cross-Links

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PubChem 11670588
LOTUS LTS0014835
wikiData Q105328389