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(1R,5R,6R,8R,9S,10R,12S,15S)-8-hydroxy-6-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-5,9,14,14-tetramethyl-15-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-19,20-dioxapentacyclo[10.6.2.02,10.05,9.013,18]icosa-2,13(18)-dien-7-one

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 70413c23-5c86-4eb5-871b-74c998d7a7fe
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,5R,6R,8R,9S,10R,12S,15S)-8-hydroxy-6-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-5,9,14,14-tetramethyl-15-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-19,20-dioxapentacyclo[10.6.2.02,10.05,9.013,18]icosa-2,13(18)-dien-7-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H52O11/c1-16(12-17(36)14-32(2,3)42)24-27(39)30(41)35(7)20-13-22-25-19(29(46-45-22)18(20)10-11-34(24,35)6)8-9-23(33(25,4)5)44-31-28(40)26(38)21(37)15-43-31/h10,16,20-24,26,28-31,37-38,40-42H,8-9,11-15H2,1-7H3/t16-,20-,21+,22+,23+,24+,26+,28-,29-,30+,31+,34-,35-/m1/s1
InChI Key PZVBLZRHAKZXMI-JJPVJVBZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H52O11
Molecular Weight 648.80 g/mol
Exact Mass 648.35096247 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 0.10
Atomic LogP (AlogP) 2.30
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,5R,6R,8R,9S,10R,12S,15S)-8-hydroxy-6-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-5,9,14,14-tetramethyl-15-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-19,20-dioxapentacyclo[10.6.2.02,10.05,9.013,18]icosa-2,13(18)-dien-7-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8813 88.13%
Caco-2 - 0.8474 84.74%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7843 78.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8245 82.45%
OATP1B3 inhibitior + 0.8639 86.39%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7058 70.58%
BSEP inhibitior + 0.5591 55.91%
P-glycoprotein inhibitior + 0.7370 73.70%
P-glycoprotein substrate + 0.6315 63.15%
CYP3A4 substrate + 0.7292 72.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8637 86.37%
CYP3A4 inhibition - 0.8741 87.41%
CYP2C9 inhibition - 0.7383 73.83%
CYP2C19 inhibition - 0.8784 87.84%
CYP2D6 inhibition - 0.9311 93.11%
CYP1A2 inhibition - 0.8463 84.63%
CYP2C8 inhibition + 0.6824 68.24%
CYP inhibitory promiscuity - 0.9403 94.03%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6103 61.03%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9293 92.93%
Skin irritation - 0.5644 56.44%
Skin corrosion - 0.9236 92.36%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7259 72.59%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6019 60.19%
skin sensitisation - 0.8667 86.67%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.5730 57.30%
Acute Oral Toxicity (c) III 0.5375 53.75%
Estrogen receptor binding + 0.7495 74.95%
Androgen receptor binding + 0.7277 72.77%
Thyroid receptor binding - 0.5321 53.21%
Glucocorticoid receptor binding + 0.6953 69.53%
Aromatase binding + 0.7378 73.78%
PPAR gamma + 0.6683 66.83%
Honey bee toxicity - 0.7098 70.98%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9726 97.26%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.66% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.20% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.89% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.73% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.02% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.89% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.88% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.53% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.61% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.16% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.90% 92.88%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.68% 86.92%
CHEMBL226 P30542 Adenosine A1 receptor 84.28% 95.93%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.74% 90.93%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.34% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.18% 97.14%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.47% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.08% 100.00%
CHEMBL5028 O14672 ADAM10 81.27% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.19% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.59% 92.62%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.41% 92.78%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.21% 97.50%

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.
Actaea podocarpa

Cross-Links

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PubChem 139071968
LOTUS LTS0000198
wikiData Q105217152