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6-[2-(3-hydroxy-3,6,6,7a-tetramethyl-2,2a,4,5,5a,7-hexahydro-1aH-azuleno[6,7-b]oxiren-7-yl)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol

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 caead519-e232-40f3-87fd-8802f363ca8a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6-[2-(3-hydroxy-3,6,6,7a-tetramethyl-2,2a,4,5,5a,7-hexahydro-1aH-azuleno[6,7-b]oxiren-7-yl)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol
SMILES (Canonical) CC1(C2CCC(C2CC3C(C1CCC4C5(CCC(C(OC5CCC4(C)O)(C)C)O)C)(O3)C)(C)O)C
SMILES (Isomeric) CC1(C2CCC(C2CC3C(C1CCC4C5(CCC(C(OC5CCC4(C)O)(C)C)O)C)(O3)C)(C)O)C
InChI InChI=1S/C30H52O5/c1-25(2)18-11-15-28(6,32)19(18)17-24-30(8,35-24)20(25)9-10-21-27(5)14-12-22(31)26(3,4)34-23(27)13-16-29(21,7)33/h18-24,31-33H,9-17H2,1-8H3
InChI Key PJGLAGRJBNYJJV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O5
Molecular Weight 492.70 g/mol
Exact Mass 492.38147475 g/mol
Topological Polar Surface Area (TPSA) 82.40 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.23
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[2-(3-hydroxy-3,6,6,7a-tetramethyl-2,2a,4,5,5a,7-hexahydro-1aH-azuleno[6,7-b]oxiren-7-yl)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9657 96.57%
Caco-2 - 0.7025 70.25%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5539 55.39%
OATP2B1 inhibitior - 0.5747 57.47%
OATP1B1 inhibitior + 0.8887 88.87%
OATP1B3 inhibitior + 0.9284 92.84%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.8193 81.93%
P-glycoprotein inhibitior - 0.5935 59.35%
P-glycoprotein substrate - 0.5626 56.26%
CYP3A4 substrate + 0.6975 69.75%
CYP2C9 substrate - 0.6031 60.31%
CYP2D6 substrate - 0.7288 72.88%
CYP3A4 inhibition - 0.8120 81.20%
CYP2C9 inhibition - 0.7475 74.75%
CYP2C19 inhibition - 0.7946 79.46%
CYP2D6 inhibition - 0.9495 94.95%
CYP1A2 inhibition - 0.7154 71.54%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9340 93.40%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6561 65.61%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9189 91.89%
Skin irritation - 0.5650 56.50%
Skin corrosion - 0.9141 91.41%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6183 61.83%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6514 65.14%
skin sensitisation - 0.7318 73.18%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8094 80.94%
Acute Oral Toxicity (c) III 0.5477 54.77%
Estrogen receptor binding + 0.5687 56.87%
Androgen receptor binding + 0.6403 64.03%
Thyroid receptor binding + 0.6460 64.60%
Glucocorticoid receptor binding + 0.6921 69.21%
Aromatase binding + 0.7305 73.05%
PPAR gamma + 0.5237 52.37%
Honey bee toxicity - 0.7615 76.15%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.8638 86.38%

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
CHEMBL226 P30542 Adenosine A1 receptor 97.52% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.61% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.51% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.63% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.00% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 89.86% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.80% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.54% 91.11%
CHEMBL1871 P10275 Androgen Receptor 89.25% 96.43%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.03% 89.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.19% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.24% 95.50%
CHEMBL204 P00734 Thrombin 85.17% 96.01%
CHEMBL221 P23219 Cyclooxygenase-1 83.99% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.21% 82.69%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 82.09% 95.42%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.20% 97.28%
CHEMBL206 P03372 Estrogen receptor alpha 81.00% 97.64%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.77% 90.24%
CHEMBL259 P32245 Melanocortin receptor 4 80.33% 95.38%

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 73807392
LOTUS LTS0143404
wikiData Q105209940