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(1S,4R,9R,11R,13S,16S,17S,22S)-19-ethenyl-9,13-dihydroxy-5,5,15,15-tetramethyl-22-propan-2-yl-14-oxahexacyclo[11.7.2.01,11.04,9.011,17.016,22]docos-18-ene-12,21-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 a44bfb76-3f81-4d7e-b622-ca884bca2084
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name (1S,4R,9R,11R,13S,16S,17S,22S)-19-ethenyl-9,13-dihydroxy-5,5,15,15-tetramethyl-22-propan-2-yl-14-oxahexacyclo[11.7.2.01,11.04,9.011,17.016,22]docos-18-ene-12,21-dione
SMILES (Canonical) CC(C)C12C3C4C=C(CC5(C1=O)C4(CC6(CCCC(C6CC5)(C)C)O)C(=O)C2(OC3(C)C)O)C=C
SMILES (Isomeric) CC(C)[C@]12[C@@H]3[C@@H]4C=C(C[C@]5(C1=O)[C@]4(C[C@@]6(CCCC([C@H]6CC5)(C)C)O)C(=O)[C@]2(OC3(C)C)O)C=C
InChI InChI=1S/C30H42O5/c1-8-18-14-19-21-25(6,7)35-30(34)23(32)28(19)16-27(33)12-9-11-24(4,5)20(27)10-13-26(28,15-18)22(31)29(21,30)17(2)3/h8,14,17,19-21,33-34H,1,9-13,15-16H2,2-7H3/t19-,20+,21+,26+,27+,28-,29-,30+/m0/s1
InChI Key QXPZXEGAVVDUNB-RRYMYKPSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O5
Molecular Weight 482.60 g/mol
Exact Mass 482.30322444 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.75
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,4R,9R,11R,13S,16S,17S,22S)-19-ethenyl-9,13-dihydroxy-5,5,15,15-tetramethyl-22-propan-2-yl-14-oxahexacyclo[11.7.2.01,11.04,9.011,17.016,22]docos-18-ene-12,21-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9840 98.40%
Caco-2 - 0.6394 63.94%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7120 71.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8303 83.03%
OATP1B3 inhibitior - 0.2257 22.57%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5603 56.03%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.5635 56.35%
P-glycoprotein substrate - 0.6414 64.14%
CYP3A4 substrate + 0.6630 66.30%
CYP2C9 substrate - 0.7898 78.98%
CYP2D6 substrate - 0.8274 82.74%
CYP3A4 inhibition - 0.5824 58.24%
CYP2C9 inhibition - 0.7386 73.86%
CYP2C19 inhibition - 0.7621 76.21%
CYP2D6 inhibition - 0.9512 95.12%
CYP1A2 inhibition - 0.7456 74.56%
CYP2C8 inhibition + 0.4868 48.68%
CYP inhibitory promiscuity - 0.9450 94.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5342 53.42%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9359 93.59%
Skin irritation + 0.6062 60.62%
Skin corrosion - 0.9022 90.22%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4344 43.44%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6948 69.48%
skin sensitisation - 0.7627 76.27%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6613 66.13%
Acute Oral Toxicity (c) I 0.5193 51.93%
Estrogen receptor binding + 0.7540 75.40%
Androgen receptor binding + 0.7606 76.06%
Thyroid receptor binding + 0.5891 58.91%
Glucocorticoid receptor binding + 0.7866 78.66%
Aromatase binding + 0.7832 78.32%
PPAR gamma + 0.5560 55.60%
Honey bee toxicity - 0.8075 80.75%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9969 99.69%

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 96.97% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 96.64% 94.75%
CHEMBL2581 P07339 Cathepsin D 94.59% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.79% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.31% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.97% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.92% 93.04%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.60% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.50% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.69% 95.89%
CHEMBL325 Q13547 Histone deacetylase 1 86.86% 95.92%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.27% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.09% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.77% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.62% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.05% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.68% 96.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.19% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.98% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.96% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.70% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.34% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.23% 93.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.19% 85.14%

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 bucharica

Cross-Links

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PubChem 162982004
LOTUS LTS0165142
wikiData Q105229816