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[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,12aS,14aR,14bR)-3,9-diacetyloxy-8a-(acetyloxymethyl)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 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 88931087-7807-4ade-a1e2-3b22b4ed8b7f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,4S,4aR,6aR,6bS,8R,8aR,9R,12aS,14aR,14bR)-3,9-diacetyloxy-8a-(acetyloxymethyl)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate
SMILES (Canonical) CC(=O)OCC1(C2CCC3(C(C2(CCC1OC(=O)C)C)CC=C4C3(CC(C5(C4CC(CC5OC(=O)C)(C)C)COC(=O)C)O)C)C)C
SMILES (Isomeric) CC(=O)OC[C@@]1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1OC(=O)C)C)CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(C[C@H]5OC(=O)C)(C)C)COC(=O)C)O)C)C)C
InChI InChI=1S/C38H58O9/c1-22(39)44-20-35(8)28-13-16-36(9)29(34(28,7)15-14-31(35)46-24(3)41)12-11-26-27-17-33(5,6)19-32(47-25(4)42)38(27,21-45-23(2)40)30(43)18-37(26,36)10/h11,27-32,43H,12-21H2,1-10H3/t27-,28+,29+,30+,31-,32+,34-,35+,36+,37+,38-/m0/s1
InChI Key PEDOZWLFEQAYST-VDRIASEFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H58O9
Molecular Weight 658.90 g/mol
Exact Mass 658.40808342 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.34
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4S,4aR,6aR,6bS,8R,8aR,9R,12aS,14aR,14bR)-3,9-diacetyloxy-8a-(acetyloxymethyl)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9906 99.06%
Caco-2 - 0.7940 79.40%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.9123 91.23%
OATP2B1 inhibitior - 0.5822 58.22%
OATP1B1 inhibitior + 0.8230 82.30%
OATP1B3 inhibitior + 0.8065 80.65%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5526 55.26%
BSEP inhibitior + 0.9818 98.18%
P-glycoprotein inhibitior + 0.7689 76.89%
P-glycoprotein substrate - 0.7485 74.85%
CYP3A4 substrate + 0.6894 68.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8465 84.65%
CYP3A4 inhibition - 0.8820 88.20%
CYP2C9 inhibition - 0.7958 79.58%
CYP2C19 inhibition - 0.8437 84.37%
CYP2D6 inhibition - 0.9521 95.21%
CYP1A2 inhibition - 0.8693 86.93%
CYP2C8 inhibition + 0.5718 57.18%
CYP inhibitory promiscuity - 0.9363 93.63%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6329 63.29%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.8972 89.72%
Skin irritation - 0.5380 53.80%
Skin corrosion - 0.9658 96.58%
Ames mutagenesis - 0.8054 80.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4438 44.38%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.8319 83.19%
skin sensitisation - 0.8255 82.55%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.4696 46.96%
Acute Oral Toxicity (c) III 0.7213 72.13%
Estrogen receptor binding + 0.7267 72.67%
Androgen receptor binding + 0.7248 72.48%
Thyroid receptor binding + 0.5529 55.29%
Glucocorticoid receptor binding + 0.7670 76.70%
Aromatase binding + 0.7217 72.17%
PPAR gamma + 0.7293 72.93%
Honey bee toxicity - 0.7969 79.69%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6005 60.05%
Fish aquatic toxicity + 0.9961 99.61%

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 97.92% 96.09%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 96.20% 91.65%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.23% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 91.56% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.48% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.14% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.37% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.82% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.69% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.45% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.11% 94.33%
CHEMBL5028 O14672 ADAM10 84.43% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.40% 95.89%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.44% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.08% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.68% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.15% 93.00%
CHEMBL1859 O95180 Voltage-gated T-type calcium channel alpha-1H subunit 80.22% 98.57%

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.
Napoleonaea imperialis

Cross-Links

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PubChem 21594237
LOTUS LTS0157848
wikiData Q105206930