PlantaeDB Logo
Login Sign-up

[18-Acetyloxy-3,5-dihydroxy-2,16-dimethyl-15-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-13-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

Top
Internal ID f63c6f2b-cd6f-4dcc-9a81-35b05359ddd8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives
IUPAC Name [18-acetyloxy-3,5-dihydroxy-2,16-dimethyl-15-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-13-yl] acetate
SMILES (Canonical) CC(C)C(C)C1(CC1C(C)C2CC(C3C2(CC(C4C3CC5C6(C4(C(CC(C6)O)O)C)O5)OC(=O)C)C)OC(=O)C)C
SMILES (Isomeric) CC(C)C(C)C1(CC1C(C)C2CC(C3C2(CC(C4C3CC5C6(C4(C(CC(C6)O)O)C)O5)OC(=O)C)C)OC(=O)C)C
InChI InChI=1S/C34H54O7/c1-16(2)18(4)31(7)14-24(31)17(3)23-12-25(39-19(5)35)29-22-11-28-34(41-28)13-21(37)10-27(38)33(34,9)30(22)26(40-20(6)36)15-32(23,29)8/h16-18,21-30,37-38H,10-15H2,1-9H3
InChI Key ZHIDDULYDZTYFV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H54O7
Molecular Weight 574.80 g/mol
Exact Mass 574.38695406 g/mol
Topological Polar Surface Area (TPSA) 106.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.15
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [18-Acetyloxy-3,5-dihydroxy-2,16-dimethyl-15-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-13-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9372 93.72%
Caco-2 - 0.7650 76.50%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5318 53.18%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8931 89.31%
OATP1B3 inhibitior + 0.9374 93.74%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7464 74.64%
P-glycoprotein inhibitior + 0.6776 67.76%
P-glycoprotein substrate + 0.6458 64.58%
CYP3A4 substrate + 0.6900 69.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8293 82.93%
CYP3A4 inhibition - 0.5406 54.06%
CYP2C9 inhibition - 0.7410 74.10%
CYP2C19 inhibition - 0.8354 83.54%
CYP2D6 inhibition - 0.9448 94.48%
CYP1A2 inhibition - 0.7993 79.93%
CYP2C8 inhibition - 0.5646 56.46%
CYP inhibitory promiscuity - 0.9451 94.51%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6558 65.58%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9208 92.08%
Skin irritation - 0.6131 61.31%
Skin corrosion - 0.9163 91.63%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3845 38.45%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8214 82.14%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) I 0.4411 44.11%
Estrogen receptor binding + 0.7533 75.33%
Androgen receptor binding + 0.7017 70.17%
Thyroid receptor binding - 0.5157 51.57%
Glucocorticoid receptor binding + 0.7253 72.53%
Aromatase binding + 0.7386 73.86%
PPAR gamma + 0.6540 65.40%
Honey bee toxicity - 0.6365 63.65%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5855 58.55%
Fish aquatic toxicity + 0.9854 98.54%

Targets

Top

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 98.02% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.95% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.10% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.11% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.63% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 92.89% 90.17%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.72% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 91.16% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.42% 97.25%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.93% 89.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.31% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.68% 96.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.49% 91.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.86% 99.23%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.78% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.96% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.31% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.05% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.40% 96.47%
CHEMBL4302 P08183 P-glycoprotein 1 81.74% 92.98%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.58% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.52% 100.00%
CHEMBL2581 P07339 Cathepsin D 81.38% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 80.92% 97.79%

Plants that contains it

Top
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

Top
PubChem 73837351
LOTUS LTS0162004
wikiData Q105375756