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(10R)-22-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7,8,15-tetrahydroxy-19,19-dimethyl-10-prop-1-en-2-yl-2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,7,15,17,21-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 8a5ea578-914b-405d-9d11-0226a9160307
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
IUPAC Name (10R)-22-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7,8,15-tetrahydroxy-19,19-dimethyl-10-prop-1-en-2-yl-2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one
SMILES (Canonical) CC(=CCCC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)CC(C5=C4C(=CC(=C5O)O)O)C(=C)C)O)C=CC(O2)(C)C)C)C
SMILES (Isomeric) CC(=CCC/C(=C/CC1=C2C(=C(C3=C1OC4=C(C3=O)C[C@@H](C5=C4C(=CC(=C5O)O)O)C(=C)C)O)C=CC(O2)(C)C)/C)C
InChI InChI=1S/C35H38O7/c1-17(2)9-8-10-19(5)11-12-21-32-20(13-14-35(6,7)42-32)29(38)28-30(39)23-15-22(18(3)4)26-27(34(23)41-33(21)28)24(36)16-25(37)31(26)40/h9,11,13-14,16,22,36-38,40H,3,8,10,12,15H2,1-2,4-7H3/b19-11+/t22-/m1/s1
InChI Key RCSUVVNGRJMHQT-ZVYKEMNCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H38O7
Molecular Weight 570.70 g/mol
Exact Mass 570.26175355 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 8.50
Atomic LogP (AlogP) 7.92
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (10R)-22-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7,8,15-tetrahydroxy-19,19-dimethyl-10-prop-1-en-2-yl-2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,7,15,17,21-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 + 0.9057 90.57%
Caco-2 - 0.8238 82.38%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6788 67.88%
OATP2B1 inhibitior - 0.7107 71.07%
OATP1B1 inhibitior + 0.8372 83.72%
OATP1B3 inhibitior + 0.9276 92.76%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9676 96.76%
P-glycoprotein inhibitior + 0.7703 77.03%
P-glycoprotein substrate + 0.6645 66.45%
CYP3A4 substrate + 0.6902 69.02%
CYP2C9 substrate - 0.5909 59.09%
CYP2D6 substrate - 0.8229 82.29%
CYP3A4 inhibition - 0.8110 81.10%
CYP2C9 inhibition - 0.6089 60.89%
CYP2C19 inhibition - 0.5593 55.93%
CYP2D6 inhibition - 0.8549 85.49%
CYP1A2 inhibition + 0.5457 54.57%
CYP2C8 inhibition + 0.6929 69.29%
CYP inhibitory promiscuity - 0.6401 64.01%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7308 73.08%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.8372 83.72%
Skin irritation - 0.6634 66.34%
Skin corrosion - 0.9212 92.12%
Ames mutagenesis - 0.5154 51.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8596 85.96%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.7630 76.30%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7733 77.33%
Acute Oral Toxicity (c) III 0.5736 57.36%
Estrogen receptor binding + 0.8558 85.58%
Androgen receptor binding + 0.7445 74.45%
Thyroid receptor binding + 0.6590 65.90%
Glucocorticoid receptor binding + 0.8115 81.15%
Aromatase binding + 0.8019 80.19%
PPAR gamma + 0.7525 75.25%
Honey bee toxicity - 0.6948 69.48%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.98% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.27% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.98% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.95% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.81% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 93.52% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.40% 89.34%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 90.76% 85.30%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.76% 95.89%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 88.71% 80.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.10% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.94% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.18% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.82% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.59% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.59% 95.56%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.59% 91.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.01% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.75% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.61% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.15% 97.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.43% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 81.05% 91.19%
CHEMBL4208 P20618 Proteasome component C5 80.27% 90.00%

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.
Artocarpus integer

Cross-Links

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PubChem 162865848
LOTUS LTS0267357
wikiData Q105233949