PlantaeDB Logo
Login Sign-up

[(1S,3R,5S,7R,8R,9R,10S,13S,17S)-1,7-diacetyloxy-4,4,8,10,13-pentamethyl-17-[(3S)-6-propan-2-ylideneoxan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

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 557530aa-5590-493f-a887-da23772102f0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1S,3R,5S,7R,8R,9R,10S,13S,17S)-1,7-diacetyloxy-4,4,8,10,13-pentamethyl-17-[(3S)-6-propan-2-ylideneoxan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILES (Canonical) CC(=C1CCC(CO1)C2CC=C3C2(CCC4C3(C(CC5C4(C(CC(C5(C)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C)OC(=O)C)C)C)C
SMILES (Isomeric) CC(=C1CC[C@H](CO1)[C@@H]2CC=C3[C@]2(CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4([C@H](C[C@H](C5(C)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C)OC(=O)C)C)C)C
InChI InChI=1S/C41H56O7/c1-24(2)30-17-15-28(23-45-30)29-16-18-31-39(29,7)20-19-32-40(31,8)35(46-25(3)42)21-33-38(5,6)34(22-36(41(32,33)9)47-26(4)43)48-37(44)27-13-11-10-12-14-27/h10-14,18,28-29,32-36H,15-17,19-23H2,1-9H3/t28-,29+,32+,33+,34-,35-,36+,39+,40+,41-/m1/s1
InChI Key XRLKEGMXHSBLOD-LUTPZASNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C41H56O7
Molecular Weight 660.90 g/mol
Exact Mass 660.40260412 g/mol
Topological Polar Surface Area (TPSA) 88.10 Ų
XlogP 9.20
Atomic LogP (AlogP) 8.62
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1S,3R,5S,7R,8R,9R,10S,13S,17S)-1,7-diacetyloxy-4,4,8,10,13-pentamethyl-17-[(3S)-6-propan-2-ylideneoxan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9936 99.36%
Caco-2 - 0.8051 80.51%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8503 85.03%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8711 87.11%
OATP1B3 inhibitior + 0.8253 82.53%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9908 99.08%
P-glycoprotein inhibitior + 0.8591 85.91%
P-glycoprotein substrate - 0.5243 52.43%
CYP3A4 substrate + 0.7281 72.81%
CYP2C9 substrate + 0.5820 58.20%
CYP2D6 substrate - 0.8658 86.58%
CYP3A4 inhibition - 0.5124 51.24%
CYP2C9 inhibition - 0.6538 65.38%
CYP2C19 inhibition - 0.7549 75.49%
CYP2D6 inhibition - 0.9310 93.10%
CYP1A2 inhibition - 0.6362 63.62%
CYP2C8 inhibition + 0.8562 85.62%
CYP inhibitory promiscuity - 0.6651 66.51%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6235 62.35%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9176 91.76%
Skin irritation - 0.6471 64.71%
Skin corrosion - 0.9482 94.82%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8030 80.30%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8322 83.22%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7431 74.31%
Acute Oral Toxicity (c) III 0.3410 34.10%
Estrogen receptor binding + 0.8332 83.32%
Androgen receptor binding + 0.7070 70.70%
Thyroid receptor binding + 0.5984 59.84%
Glucocorticoid receptor binding + 0.8276 82.76%
Aromatase binding + 0.6814 68.14%
PPAR gamma + 0.7707 77.07%
Honey bee toxicity - 0.6506 65.06%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5345 53.45%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.01% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.41% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.83% 99.23%
CHEMBL2581 P07339 Cathepsin D 93.14% 98.95%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 92.97% 94.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.50% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 92.49% 91.19%
CHEMBL5028 O14672 ADAM10 91.17% 97.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.40% 94.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.25% 100.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.98% 94.23%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 86.39% 91.65%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.25% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.05% 97.14%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.95% 83.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.12% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.97% 89.00%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 82.29% 94.97%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.37% 97.09%

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.
Melia volkensii

Cross-Links

Top
PubChem 101916231
LOTUS LTS0170001
wikiData Q105340553