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Dahliane A

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 d8ce3a93-342b-495d-9671-ec268cd02a4a
Taxonomy Organoheterocyclic compounds > Dihydrofurans
IUPAC Name (1R,2R,3S,4R,5R,6R,9R,12S)-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,4,12-triol
SMILES (Canonical) CC(C)C1C(C(C2C1(CCC3(CCC(C4=C3C2OC4)O)C)C)O)O
SMILES (Isomeric) CC(C)[C@H]1[C@H]([C@H]([C@H]2[C@@]1(CC[C@@]3(CC[C@@H](C4=C3[C@@H]2OC4)O)C)C)O)O
InChI InChI=1S/C20H32O4/c1-10(2)13-16(22)17(23)15-18-14-11(9-24-18)12(21)5-6-19(14,3)7-8-20(13,15)4/h10,12-13,15-18,21-23H,5-9H2,1-4H3/t12-,13-,15+,16+,17-,18-,19-,20+/m0/s1
InChI Key FEEKQAGOFRYSCP-XLNXOESKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H32O4
Molecular Weight 336.50 g/mol
Exact Mass 336.23005950 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.27
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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(1R,2R,3S,4R,5R,6R,9R,12S)-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,4,12-triol
(1R,2R,3S,4R,5R,6R,9R,12S)-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo(7.6.1.02,6.013,16)hexadec-13(16)-ene-3,4,12-triol
RefChem:130743
SCHEMBL31170784
CHEBI:218155

2D Structure

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2D Structure of Dahliane A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9842 98.42%
Caco-2 + 0.5664 56.64%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7196 71.96%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.9114 91.14%
OATP1B3 inhibitior + 0.9717 97.17%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6083 60.83%
BSEP inhibitior - 0.8295 82.95%
P-glycoprotein inhibitior - 0.8294 82.94%
P-glycoprotein substrate - 0.7425 74.25%
CYP3A4 substrate + 0.5721 57.21%
CYP2C9 substrate - 0.6206 62.06%
CYP2D6 substrate - 0.7190 71.90%
CYP3A4 inhibition - 0.8835 88.35%
CYP2C9 inhibition - 0.6829 68.29%
CYP2C19 inhibition - 0.7882 78.82%
CYP2D6 inhibition - 0.9303 93.03%
CYP1A2 inhibition - 0.6788 67.88%
CYP2C8 inhibition - 0.6842 68.42%
CYP inhibitory promiscuity - 0.9251 92.51%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5327 53.27%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9224 92.24%
Skin irritation - 0.5509 55.09%
Skin corrosion - 0.9364 93.64%
Ames mutagenesis + 0.5072 50.72%
Human Ether-a-go-go-Related Gene inhibition - 0.5560 55.60%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.5022 50.22%
skin sensitisation - 0.8250 82.50%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.5847 58.47%
Acute Oral Toxicity (c) III 0.5170 51.70%
Estrogen receptor binding + 0.5861 58.61%
Androgen receptor binding + 0.5922 59.22%
Thyroid receptor binding + 0.7210 72.10%
Glucocorticoid receptor binding + 0.6080 60.80%
Aromatase binding + 0.6579 65.79%
PPAR gamma - 0.5221 52.21%
Honey bee toxicity - 0.7898 78.98%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9619 96.19%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.50% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.38% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.10% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.05% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 89.18% 90.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.26% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.65% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.89% 95.58%
CHEMBL2581 P07339 Cathepsin D 86.68% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.66% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.85% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.31% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.15% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139591293
LOTUS LTS0001312
wikiData Q104993934