PlantaeDB Logo
Login Sign-up

[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-2-methylbut-2-enoate

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 fcf2cc1d-21e8-4064-88c6-af108870349c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1CCC23CC24CCC5(C(CCC5(C4CCC3C1(C)C)C)C(C)CCCC(C)C)C
SMILES (Isomeric) C/C=C(\C)/C(=O)O[C@H]1CC[C@]23C[C@]24CC[C@@]5([C@H](CC[C@]5([C@@H]4CC[C@H]3C1(C)C)C)[C@H](C)CCCC(C)C)C
InChI InChI=1S/C35H58O2/c1-10-24(4)30(36)37-29-17-19-34-22-35(34)21-20-32(8)26(25(5)13-11-12-23(2)3)16-18-33(32,9)28(35)15-14-27(34)31(29,6)7/h10,23,25-29H,11-22H2,1-9H3/b24-10+/t25-,26-,27+,28+,29+,32-,33+,34-,35+/m1/s1
InChI Key HURWGTYWVMTNMB-UDRFELKJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H58O2
Molecular Weight 510.80 g/mol
Exact Mass 510.44368109 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 12.00
Atomic LogP (AlogP) 9.77
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-2-methylbut-2-enoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.6481 64.81%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6504 65.04%
OATP2B1 inhibitior - 0.5672 56.72%
OATP1B1 inhibitior + 0.8642 86.42%
OATP1B3 inhibitior - 0.3112 31.12%
MATE1 inhibitior - 0.5800 58.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9369 93.69%
P-glycoprotein inhibitior + 0.6909 69.09%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6806 68.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8814 88.14%
CYP3A4 inhibition - 0.8696 86.96%
CYP2C9 inhibition - 0.8171 81.71%
CYP2C19 inhibition + 0.6064 60.64%
CYP2D6 inhibition - 0.9467 94.67%
CYP1A2 inhibition - 0.8558 85.58%
CYP2C8 inhibition - 0.6298 62.98%
CYP inhibitory promiscuity - 0.6464 64.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5402 54.02%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.5112 51.12%
Skin corrosion - 0.9785 97.85%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7139 71.39%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6892 68.92%
skin sensitisation + 0.6024 60.24%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7170 71.70%
Acute Oral Toxicity (c) III 0.7749 77.49%
Estrogen receptor binding + 0.8245 82.45%
Androgen receptor binding + 0.7551 75.51%
Thyroid receptor binding + 0.5781 57.81%
Glucocorticoid receptor binding + 0.7248 72.48%
Aromatase binding + 0.7632 76.32%
PPAR gamma + 0.6616 66.16%
Honey bee toxicity - 0.7573 75.73%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6055 60.55%
Fish aquatic toxicity + 0.9969 99.69%

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 97.65% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.49% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.76% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.95% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.68% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.30% 82.69%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.08% 85.31%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.93% 93.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.09% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.80% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.46% 96.95%
CHEMBL3837 P07711 Cathepsin L 88.04% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 87.05% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.09% 93.56%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 84.44% 94.78%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.72% 100.00%
CHEMBL236 P41143 Delta opioid receptor 83.64% 99.35%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.32% 92.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.55% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 82.22% 94.75%
CHEMBL4302 P08183 P-glycoprotein 1 82.22% 92.98%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.69% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.17% 96.47%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.11% 94.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 81.09% 95.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.62% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.58% 95.89%

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.
Conchocarpus coeruleus

Cross-Links

Top
PubChem 162996354
LOTUS LTS0007194
wikiData Q105034002