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2-[[5-[2-(3,7-dihydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl)ethyl]-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-1-yl]oxy]-6-methyloxane-3,4,5-triol

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 649b3bdb-620e-4747-aa3f-16bf29f3b987
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[[5-[2-(3,7-dihydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl)ethyl]-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-1-yl]oxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H62O8/c1-20-10-11-24-23(14-19-36(24,9)44-31-30(40)29(39)28(38)21(2)42-31)32(3,4)22(20)12-13-25-34(7)17-15-26(37)33(5,6)43-27(34)16-18-35(25,8)41/h10,21-31,37-41H,11-19H2,1-9H3
InChI Key YDXLHORABGUKRX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H62O8
Molecular Weight 622.90 g/mol
Exact Mass 622.44446893 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.87
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[5-[2-(3,7-dihydroxy-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl)ethyl]-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-1-yl]oxy]-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8436 84.36%
Caco-2 - 0.8370 83.70%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6106 61.06%
OATP2B1 inhibitior - 0.5761 57.61%
OATP1B1 inhibitior + 0.8772 87.72%
OATP1B3 inhibitior + 0.8316 83.16%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.7588 75.88%
P-glycoprotein inhibitior + 0.7031 70.31%
P-glycoprotein substrate + 0.5325 53.25%
CYP3A4 substrate + 0.7220 72.20%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.8413 84.13%
CYP3A4 inhibition - 0.8945 89.45%
CYP2C9 inhibition - 0.7714 77.14%
CYP2C19 inhibition - 0.8071 80.71%
CYP2D6 inhibition - 0.9376 93.76%
CYP1A2 inhibition - 0.8719 87.19%
CYP2C8 inhibition + 0.7407 74.07%
CYP inhibitory promiscuity - 0.9048 90.48%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6626 66.26%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9289 92.89%
Skin irritation - 0.5211 52.11%
Skin corrosion - 0.9308 93.08%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7391 73.91%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6517 65.17%
skin sensitisation - 0.8375 83.75%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.9578 95.78%
Acute Oral Toxicity (c) I 0.4860 48.60%
Estrogen receptor binding + 0.5497 54.97%
Androgen receptor binding + 0.6463 64.63%
Thyroid receptor binding - 0.5099 50.99%
Glucocorticoid receptor binding + 0.6478 64.78%
Aromatase binding + 0.6685 66.85%
PPAR gamma + 0.5925 59.25%
Honey bee toxicity - 0.6932 69.32%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5950 59.50%
Fish aquatic toxicity + 0.9716 97.16%

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 96.09% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 94.91% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.62% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 91.92% 89.63%
CHEMBL1937 Q92769 Histone deacetylase 2 91.64% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.14% 100.00%
CHEMBL1871 P10275 Androgen Receptor 90.88% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.39% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.93% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.64% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.05% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.71% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.70% 94.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.38% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.36% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.76% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.48% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 81.98% 90.17%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.70% 97.53%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.14% 96.61%
CHEMBL3401 O75469 Pregnane X receptor 80.16% 94.73%

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.
There are no matching plants.

Cross-Links

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PubChem 73807396
LOTUS LTS0222544
wikiData Q105347086