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[(3R,4aR,6aR,6bS,8aR,9R,10R,11S,12aS,14aR,14bR)-9-acetyloxy-10,11-dihydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate

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 636a669e-311e-41a8-9cc0-319fd3f172fa
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3R,4aR,6aR,6bS,8aR,9R,10R,11S,12aS,14aR,14bR)-9-acetyloxy-10,11-dihydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
SMILES (Canonical) CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(C(C5OC(=O)C)O)(CO)O)C)C)C)C
SMILES (Isomeric) CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@@]([C@@H]([C@@H]5OC(=O)C)O)(CO)O)C)C)C)C
InChI InChI=1S/C33H52O7/c1-19(35)39-25-12-13-30(6)23(28(25,3)4)11-14-32(8)24(30)10-9-21-22-17-33(38,18-34)26(37)27(40-20(2)36)29(22,5)15-16-31(21,32)7/h9,22-27,34,37-38H,10-18H2,1-8H3/t22-,23-,24+,25+,26+,27-,29+,30-,31+,32+,33-/m0/s1
InChI Key YSPMZADUIBWNLR-UXJDLBARSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H52O7
Molecular Weight 560.80 g/mol
Exact Mass 560.37130399 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.95
H-Bond Acceptor 7
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 [(3R,4aR,6aR,6bS,8aR,9R,10R,11S,12aS,14aR,14bR)-9-acetyloxy-10,11-dihydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9579 95.79%
Caco-2 - 0.7480 74.80%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8995 89.95%
OATP2B1 inhibitior - 0.7109 71.09%
OATP1B1 inhibitior + 0.7214 72.14%
OATP1B3 inhibitior - 0.5316 53.16%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5818 58.18%
BSEP inhibitior + 0.7136 71.36%
P-glycoprotein inhibitior + 0.6714 67.14%
P-glycoprotein substrate - 0.7533 75.33%
CYP3A4 substrate + 0.7077 70.77%
CYP2C9 substrate - 0.8080 80.80%
CYP2D6 substrate - 0.8694 86.94%
CYP3A4 inhibition - 0.7984 79.84%
CYP2C9 inhibition - 0.7601 76.01%
CYP2C19 inhibition - 0.8999 89.99%
CYP2D6 inhibition - 0.9433 94.33%
CYP1A2 inhibition - 0.8745 87.45%
CYP2C8 inhibition + 0.5610 56.10%
CYP inhibitory promiscuity - 0.9441 94.41%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7441 74.41%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9205 92.05%
Skin irritation - 0.5211 52.11%
Skin corrosion - 0.9578 95.78%
Ames mutagenesis - 0.8670 86.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4391 43.91%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8894 88.94%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.5950 59.50%
Acute Oral Toxicity (c) III 0.7777 77.77%
Estrogen receptor binding + 0.6339 63.39%
Androgen receptor binding + 0.7079 70.79%
Thyroid receptor binding + 0.5168 51.68%
Glucocorticoid receptor binding + 0.7491 74.91%
Aromatase binding + 0.7554 75.54%
PPAR gamma + 0.6659 66.59%
Honey bee toxicity - 0.7799 77.99%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9916 99.16%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.11% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.42% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.59% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.49% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.84% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.86% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.39% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.23% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.15% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.04% 93.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.25% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.05% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.33% 95.89%
CHEMBL2581 P07339 Cathepsin D 83.68% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.79% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.61% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.98% 91.07%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.26% 97.28%

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.
Saussurea muliensis

Cross-Links

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PubChem 24878790
LOTUS LTS0161465
wikiData Q105360400