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7-[11-(Furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.02,6.02,17.06,14.09,13]henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-10,12-diene-5,15-dione

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 31803c22-4085-48bc-896e-a2dc147604fb
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 19-oxosteroids
IUPAC Name 7-[11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.02,6.02,17.06,14.09,13]henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-10,12-diene-5,15-dione
SMILES (Canonical) CC12CCC34COC(=O)C35C(C=CC4C1(CC(O2)C6=COC=C6)C)C7C=C(C5O7)C8CC9(C(CCC12C9=CC=CC1C(=O)OC2)C(=O)O8)C
SMILES (Isomeric) CC12CCC34COC(=O)C35C(C=CC4C1(CC(O2)C6=COC=C6)C)C7C=C(C5O7)C8CC9(C(CCC12C9=CC=CC1C(=O)OC2)C(=O)O8)C
InChI InChI=1S/C40H42O9/c1-35-16-28(48-33(42)24(35)9-11-38-19-45-32(41)25(38)5-4-6-29(35)38)22-15-26-23-7-8-30-36(2)17-27(21-10-14-44-18-21)49-37(36,3)12-13-39(30)20-46-34(43)40(23,39)31(22)47-26/h4-8,10,14-15,18,23-28,30-31H,9,11-13,16-17,19-20H2,1-3H3
InChI Key XBEKEEHRCHYJLE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H42O9
Molecular Weight 666.80 g/mol
Exact Mass 666.28288291 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 5.73
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[11-(Furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.02,6.02,17.06,14.09,13]henicosa-15,19-dien-20-yl]-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-10,12-diene-5,15-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9913 99.13%
Caco-2 - 0.8385 83.85%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8410 84.10%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.7838 78.38%
OATP1B3 inhibitior + 0.9534 95.34%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9803 98.03%
P-glycoprotein inhibitior + 0.8307 83.07%
P-glycoprotein substrate + 0.7128 71.28%
CYP3A4 substrate + 0.7288 72.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8530 85.30%
CYP3A4 inhibition + 0.5101 51.01%
CYP2C9 inhibition - 0.8982 89.82%
CYP2C19 inhibition - 0.8740 87.40%
CYP2D6 inhibition - 0.9390 93.90%
CYP1A2 inhibition - 0.7691 76.91%
CYP2C8 inhibition + 0.7716 77.16%
CYP inhibitory promiscuity - 0.8505 85.05%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4678 46.78%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9148 91.48%
Skin irritation - 0.6407 64.07%
Skin corrosion - 0.9203 92.03%
Ames mutagenesis - 0.6024 60.24%
Human Ether-a-go-go-Related Gene inhibition + 0.8026 80.26%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.5701 57.01%
skin sensitisation - 0.8788 87.88%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.7002 70.02%
Acute Oral Toxicity (c) I 0.3876 38.76%
Estrogen receptor binding + 0.8315 83.15%
Androgen receptor binding + 0.7699 76.99%
Thyroid receptor binding + 0.5907 59.07%
Glucocorticoid receptor binding + 0.7964 79.64%
Aromatase binding + 0.6161 61.61%
PPAR gamma + 0.7344 73.44%
Honey bee toxicity - 0.6614 66.14%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9964 99.64%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.40% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.18% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.79% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.54% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.08% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.73% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.49% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.18% 86.33%
CHEMBL2039 P27338 Monoamine oxidase B 86.64% 92.51%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.52% 82.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.32% 92.62%
CHEMBL4040 P28482 MAP kinase ERK2 86.03% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.14% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.35% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.00% 97.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.58% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.25% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.22% 96.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.02% 96.38%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.62% 83.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.26% 95.89%

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.
Salvia wagneriana

Cross-Links

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PubChem 163056955
LOTUS LTS0031173
wikiData Q105324349