PlantaeDB Logo
Login Sign-up

(2S,3R,6S)-6-[(3R,5S,8R,10R,13S,14R,17S)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,2,3-triol

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 18c0704f-02b8-4e64-9c6f-535335bc3389
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,6S)-6-[(3R,5S,8R,10R,13S,14R,17S)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,2,3-triol
SMILES (Canonical) CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)OC)C)C)C
SMILES (Isomeric) C[C@@H](CC[C@H]([C@](C)(CO)O)O)[C@@H]1CC[C@]2([C@]1(CC=C3[C@@H]2CC[C@H]4[C@]3(CC[C@H](C4(C)C)OC)C)C)C
InChI InChI=1S/C31H54O4/c1-20(9-12-25(33)31(7,34)19-32)21-13-17-30(6)23-10-11-24-27(2,3)26(35-8)15-16-28(24,4)22(23)14-18-29(21,30)5/h14,20-21,23-26,32-34H,9-13,15-19H2,1-8H3/t20-,21-,23-,24+,25+,26+,28-,29-,30+,31-/m0/s1
InChI Key DJCRLFMPSZVYJQ-LEBDCXDWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H54O4
Molecular Weight 490.80 g/mol
Exact Mass 490.40221020 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP 6.20
Atomic LogP (AlogP) 6.13
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S,3R,6S)-6-[(3R,5S,8R,10R,13S,14R,17S)-3-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,2,3-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9714 97.14%
Caco-2 - 0.5977 59.77%
Blood Brain Barrier + 0.7385 73.85%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7272 72.72%
OATP2B1 inhibitior - 0.5739 57.39%
OATP1B1 inhibitior + 0.8369 83.69%
OATP1B3 inhibitior + 0.8673 86.73%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6400 64.00%
BSEP inhibitior - 0.4630 46.30%
P-glycoprotein inhibitior - 0.5379 53.79%
P-glycoprotein substrate - 0.5278 52.78%
CYP3A4 substrate + 0.6635 66.35%
CYP2C9 substrate - 0.7713 77.13%
CYP2D6 substrate - 0.7845 78.45%
CYP3A4 inhibition - 0.9167 91.67%
CYP2C9 inhibition - 0.7489 74.89%
CYP2C19 inhibition - 0.7970 79.70%
CYP2D6 inhibition - 0.9359 93.59%
CYP1A2 inhibition - 0.8480 84.80%
CYP2C8 inhibition + 0.5494 54.94%
CYP inhibitory promiscuity - 0.8868 88.68%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7403 74.03%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9484 94.84%
Skin irritation - 0.5855 58.55%
Skin corrosion - 0.9508 95.08%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7412 74.12%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7050 70.50%
skin sensitisation - 0.8733 87.33%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8275 82.75%
Acute Oral Toxicity (c) III 0.6003 60.03%
Estrogen receptor binding + 0.7225 72.25%
Androgen receptor binding + 0.7868 78.68%
Thyroid receptor binding + 0.6351 63.51%
Glucocorticoid receptor binding + 0.7717 77.17%
Aromatase binding + 0.6658 66.58%
PPAR gamma + 0.5792 57.92%
Honey bee toxicity - 0.7574 75.74%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9488 94.88%

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 99.06% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.64% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.09% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 95.89% 97.79%
CHEMBL2581 P07339 Cathepsin D 95.03% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.98% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.42% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.05% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.35% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.82% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 86.45% 94.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.02% 92.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.31% 91.03%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.21% 93.99%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.94% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.85% 92.94%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.31% 100.00%
CHEMBL1977 P11473 Vitamin D receptor 83.00% 99.43%
CHEMBL1907 P15144 Aminopeptidase N 82.26% 93.31%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.28% 96.61%
CHEMBL4040 P28482 MAP kinase ERK2 81.19% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.97% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.96% 85.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.14% 100.00%

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.
Pinus yunnanensis

Cross-Links

Top
PubChem 163009861
LOTUS LTS0183343
wikiData Q104981961