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[(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 4-hydroxy-3-methoxybenzoate

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 a819f802-bc8e-4fa9-93d0-9da8fad6e08a
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > M-methoxybenzoic acids and derivatives
IUPAC Name [(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 4-hydroxy-3-methoxybenzoate
SMILES (Canonical) CC(C)C1(CCC2(C1C(CC3(C(C2)O3)C)OC(=O)C4=CC(=C(C=C4)O)OC)C)O
SMILES (Isomeric) CC(C)[C@@]1(CC[C@]2([C@H]1[C@H](C[C@@]3([C@H](C2)O3)C)OC(=O)C4=CC(=C(C=C4)O)OC)C)O
InChI InChI=1S/C23H32O6/c1-13(2)23(26)9-8-21(3)12-18-22(4,29-18)11-17(19(21)23)28-20(25)14-6-7-15(24)16(10-14)27-5/h6-7,10,13,17-19,24,26H,8-9,11-12H2,1-5H3/t17-,18-,19+,21+,22+,23+/m0/s1
InChI Key LUXHNMNHDPKHBY-CNAOLAIUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H32O6
Molecular Weight 404.50 g/mol
Exact Mass 404.21988874 g/mol
Topological Polar Surface Area (TPSA) 88.50 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.68
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 4-hydroxy-3-methoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9807 98.07%
Caco-2 + 0.5747 57.47%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6716 67.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9135 91.35%
OATP1B3 inhibitior + 0.8073 80.73%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8571 85.71%
BSEP inhibitior - 0.5145 51.45%
P-glycoprotein inhibitior - 0.6516 65.16%
P-glycoprotein substrate - 0.5584 55.84%
CYP3A4 substrate + 0.6602 66.02%
CYP2C9 substrate - 0.5945 59.45%
CYP2D6 substrate - 0.7978 79.78%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition + 0.5175 51.75%
CYP2C19 inhibition + 0.5318 53.18%
CYP2D6 inhibition - 0.9262 92.62%
CYP1A2 inhibition + 0.7212 72.12%
CYP2C8 inhibition + 0.6481 64.81%
CYP inhibitory promiscuity - 0.9469 94.69%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6198 61.98%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.8566 85.66%
Skin irritation - 0.6620 66.20%
Skin corrosion - 0.9320 93.20%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6555 65.55%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8412 84.12%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5263 52.63%
Acute Oral Toxicity (c) II 0.3044 30.44%
Estrogen receptor binding + 0.8343 83.43%
Androgen receptor binding + 0.6438 64.38%
Thyroid receptor binding + 0.7087 70.87%
Glucocorticoid receptor binding + 0.8469 84.69%
Aromatase binding + 0.8058 80.58%
PPAR gamma + 0.6203 62.03%
Honey bee toxicity - 0.8631 86.31%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6615 66.15%
Fish aquatic toxicity + 0.9783 97.83%

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 98.66% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.45% 96.09%
CHEMBL4208 P20618 Proteasome component C5 91.10% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.90% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.87% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 89.27% 91.19%
CHEMBL2535 P11166 Glucose transporter 88.29% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.96% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.80% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.52% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.94% 94.00%
CHEMBL3194 P02766 Transthyretin 83.43% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.51% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.06% 91.07%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.05% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.82% 89.62%
CHEMBL2581 P07339 Cathepsin D 81.23% 98.95%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.04% 94.97%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.98% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.58% 97.28%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.03% 96.95%

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.
Ferula hermonis
Ferula orientalis

Cross-Links

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PubChem 13992122
LOTUS LTS0276503
wikiData Q105157684