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[(2S,3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-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 2411a706-f413-4ce3-bc15-c73db49a60e6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name [(2S,3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] acetate
SMILES (Canonical) CCC1(CCCC2(C1CCC3(C2CC(C4(C3CC(C(C4)C(=O)C)OC(=O)C)C)OC(=O)C)C)C)C
SMILES (Isomeric) CC[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@@H]([C@]4([C@H]3C[C@H]([C@H](C4)C(=O)C)OC(=O)C)C)OC(=O)C)C)C)C
InChI InChI=1S/C30H48O5/c1-9-27(5)12-10-13-28(6)23(27)11-14-29(7)24-15-22(34-19(3)32)21(18(2)31)17-30(24,8)26(16-25(28)29)35-20(4)33/h21-26H,9-17H2,1-8H3/t21-,22-,23+,24+,25-,26+,27+,28+,29+,30-/m1/s1
InChI Key KFJDDTQQIDDGCC-BURHBHQASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H48O5
Molecular Weight 488.70 g/mol
Exact Mass 488.35017463 g/mol
Topological Polar Surface Area (TPSA) 69.70 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.51
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-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 + 0.9941 99.41%
Caco-2 - 0.6264 62.64%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6905 69.05%
OATP2B1 inhibitior - 0.8653 86.53%
OATP1B1 inhibitior + 0.8814 88.14%
OATP1B3 inhibitior + 0.9804 98.04%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7989 79.89%
P-glycoprotein inhibitior + 0.7164 71.64%
P-glycoprotein substrate - 0.6940 69.40%
CYP3A4 substrate + 0.6733 67.33%
CYP2C9 substrate - 0.7941 79.41%
CYP2D6 substrate - 0.8488 84.88%
CYP3A4 inhibition - 0.7519 75.19%
CYP2C9 inhibition - 0.8635 86.35%
CYP2C19 inhibition - 0.8688 86.88%
CYP2D6 inhibition - 0.9593 95.93%
CYP1A2 inhibition - 0.8902 89.02%
CYP2C8 inhibition - 0.5639 56.39%
CYP inhibitory promiscuity - 0.9147 91.47%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6283 62.83%
Eye corrosion - 0.9788 97.88%
Eye irritation - 0.8670 86.70%
Skin irritation - 0.6455 64.55%
Skin corrosion - 0.9343 93.43%
Ames mutagenesis - 0.7823 78.23%
Human Ether-a-go-go-Related Gene inhibition - 0.4395 43.95%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8781 87.81%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7328 73.28%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7556 75.56%
Acute Oral Toxicity (c) III 0.7907 79.07%
Estrogen receptor binding + 0.8759 87.59%
Androgen receptor binding + 0.5299 52.99%
Thyroid receptor binding + 0.5469 54.69%
Glucocorticoid receptor binding + 0.8005 80.05%
Aromatase binding + 0.7650 76.50%
PPAR gamma + 0.7633 76.33%
Honey bee toxicity - 0.7601 76.01%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5455 54.55%
Fish aquatic toxicity + 0.9956 99.56%

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 97.99% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.11% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.95% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.85% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.67% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.59% 82.69%
CHEMBL237 P41145 Kappa opioid receptor 91.33% 98.10%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.65% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 87.57% 90.17%
CHEMBL2581 P07339 Cathepsin D 87.42% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 87.41% 91.19%
CHEMBL259 P32245 Melanocortin receptor 4 85.96% 95.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.40% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.78% 95.50%
CHEMBL206 P03372 Estrogen receptor alpha 83.69% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.49% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.50% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.31% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 81.41% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.24% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.23% 96.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.07% 89.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.95% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.68% 94.75%

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.
Bombax ceiba
Juniperus chinensis

Cross-Links

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PubChem 14395311
NPASS NPC64217
LOTUS LTS0222560
wikiData Q105140411