PlantaeDB Logo
Login Sign-up

(3S,5R,7R,8R,9R,10S,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

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 29c73bf6-d567-44fb-be41-88e5c8166d75
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (3S,5R,7R,8R,9R,10S,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILES (Canonical) CC1(C(CCC2(C1CC(C3(C2CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)O)C)O)C
SMILES (Isomeric) C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2([C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)[C@@]5(CC[C@@H](O5)C(C)(C)O)C
InChI InChI=1S/C30H52O4/c1-25(2)21-17-23(32)30(8)20(27(21,5)14-12-22(25)31)10-9-18-19(11-15-28(18,30)6)29(7)16-13-24(34-29)26(3,4)33/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,24-,27-,28-,29+,30+/m1/s1
InChI Key QGMCCFFUJCXFSQ-PLEGIEMRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H52O4
Molecular Weight 476.70 g/mol
Exact Mass 476.38656014 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.71
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (3S,5R,7R,8R,9R,10S,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9891 98.91%
Caco-2 - 0.6328 63.28%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7007 70.07%
OATP2B1 inhibitior - 0.5779 57.79%
OATP1B1 inhibitior + 0.9007 90.07%
OATP1B3 inhibitior + 0.9210 92.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior - 0.7787 77.87%
P-glycoprotein inhibitior - 0.6518 65.18%
P-glycoprotein substrate - 0.7545 75.45%
CYP3A4 substrate + 0.7070 70.70%
CYP2C9 substrate - 0.6036 60.36%
CYP2D6 substrate - 0.7058 70.58%
CYP3A4 inhibition - 0.7241 72.41%
CYP2C9 inhibition - 0.8642 86.42%
CYP2C19 inhibition - 0.8136 81.36%
CYP2D6 inhibition - 0.9530 95.30%
CYP1A2 inhibition - 0.7696 76.96%
CYP2C8 inhibition + 0.4584 45.84%
CYP inhibitory promiscuity - 0.8721 87.21%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5771 57.71%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9238 92.38%
Skin irritation - 0.5646 56.46%
Skin corrosion - 0.9145 91.45%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6751 67.51%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.8185 81.85%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8866 88.66%
Acute Oral Toxicity (c) III 0.5401 54.01%
Estrogen receptor binding + 0.6659 66.59%
Androgen receptor binding + 0.7178 71.78%
Thyroid receptor binding + 0.6498 64.98%
Glucocorticoid receptor binding + 0.7540 75.40%
Aromatase binding + 0.7544 75.44%
PPAR gamma + 0.5298 52.98%
Honey bee toxicity - 0.7403 74.03%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9491 94.91%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.56% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.42% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.79% 97.09%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 89.05% 97.31%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.85% 89.05%
CHEMBL2996 Q05655 Protein kinase C delta 87.77% 97.79%
CHEMBL259 P32245 Melanocortin receptor 4 87.75% 95.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.73% 100.00%
CHEMBL206 P03372 Estrogen receptor alpha 87.71% 97.64%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.96% 96.77%
CHEMBL1871 P10275 Androgen Receptor 86.05% 96.43%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 85.79% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.15% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.44% 93.04%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.30% 95.58%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.71% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.30% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.12% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.69% 91.11%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.71% 98.99%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 80.49% 95.42%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.06% 97.86%

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.
Salvia hierosolymitana

Cross-Links

Top
PubChem 101529200
LOTUS LTS0034575
wikiData Q105220410