PlantaeDB Logo
Login Sign-up

[(1R,3R,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] 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 822767ae-2803-41e8-8697-ea7dcd4ca3bd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(1R,3R,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
SMILES (Canonical) CC1C2CCC3C4(CC(C(C4(CCC35C2(C5)C=CC1=O)C)C(C)C(C(=O)C(=C)C(C)CO)O)OC(=O)C)C
SMILES (Isomeric) C[C@H]1[C@@H]2CC[C@H]3[C@@]4(C[C@@H]([C@@H]([C@]4(CC[C@]35[C@]2(C5)C=CC1=O)C)[C@H](C)[C@H](C(=O)C(=C)[C@@H](C)CO)O)OC(=O)C)C
InChI InChI=1S/C32H46O6/c1-17(15-33)18(2)27(36)28(37)20(4)26-24(38-21(5)34)14-30(7)25-9-8-22-19(3)23(35)10-11-31(22)16-32(25,31)13-12-29(26,30)6/h10-11,17,19-20,22,24-26,28,33,37H,2,8-9,12-16H2,1,3-7H3/t17-,19-,20-,22-,24-,25-,26-,28+,29+,30-,31-,32+/m0/s1
InChI Key ZBJCSWVKUJLAAQ-FHMWABTDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C32H46O6
Molecular Weight 526.70 g/mol
Exact Mass 526.32943918 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 4.67
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1R,3R,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9808 98.08%
Caco-2 - 0.7166 71.66%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7956 79.56%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8490 84.90%
OATP1B3 inhibitior + 0.9259 92.59%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5771 57.71%
BSEP inhibitior + 0.7598 75.98%
P-glycoprotein inhibitior + 0.6565 65.65%
P-glycoprotein substrate + 0.5262 52.62%
CYP3A4 substrate + 0.7049 70.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8953 89.53%
CYP3A4 inhibition - 0.7036 70.36%
CYP2C9 inhibition - 0.7911 79.11%
CYP2C19 inhibition - 0.9134 91.34%
CYP2D6 inhibition - 0.9329 93.29%
CYP1A2 inhibition - 0.8745 87.45%
CYP2C8 inhibition + 0.5994 59.94%
CYP inhibitory promiscuity - 0.8588 85.88%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6908 69.08%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9384 93.84%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9575 95.75%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4731 47.31%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6669 66.69%
skin sensitisation - 0.8634 86.34%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8364 83.64%
Acute Oral Toxicity (c) III 0.7165 71.65%
Estrogen receptor binding + 0.7635 76.35%
Androgen receptor binding + 0.7634 76.34%
Thyroid receptor binding + 0.5773 57.73%
Glucocorticoid receptor binding + 0.7705 77.05%
Aromatase binding + 0.7479 74.79%
PPAR gamma + 0.6135 61.35%
Honey bee toxicity - 0.7384 73.84%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5950 59.50%
Fish aquatic toxicity + 0.9965 99.65%

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 98.41% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.38% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.30% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.70% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.62% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.03% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.60% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.68% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.46% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 87.45% 97.79%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.32% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.41% 96.77%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.66% 91.24%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.29% 95.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.69% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.33% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 82.94% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.01% 86.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.81% 98.75%
CHEMBL221 P23219 Cyclooxygenase-1 80.58% 90.17%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.40% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.09% 89.00%

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.
Neoboutonia melleri

Cross-Links

Top
PubChem 57332230
LOTUS LTS0063897
wikiData Q105370642