PlantaeDB Logo
Login Sign-up

(3R,4R)-5-[(1R)-1-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,2-dimethyloxolane-3,4-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 44a72e57-f825-4767-a3f4-76dc5bf1163b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3R,4R)-5-[(1R)-1-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,2-dimethyloxolane-3,4-diol
SMILES (Canonical) CC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)C5C(C(C(O5)(C)C)O)O
SMILES (Isomeric) C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)C5[C@@H]([C@H](C(O5)(C)C)O)O
InChI InChI=1S/C30H50O4/c1-17(24-23(32)25(33)27(4,5)34-24)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21-25,31-33H,10-16H2,1-8H3/t17-,18+,19+,21+,22-,23+,24?,25-,28-,29+,30-/m1/s1
InChI Key YOUXXTAYUXXFPG-NBTVFRAUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H50O4
Molecular Weight 474.70 g/mol
Exact Mass 474.37091007 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.49
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (3R,4R)-5-[(1R)-1-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,2-dimethyloxolane-3,4-diol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9886 98.86%
Caco-2 - 0.5804 58.04%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6810 68.10%
OATP2B1 inhibitior - 0.7197 71.97%
OATP1B1 inhibitior + 0.9358 93.58%
OATP1B3 inhibitior + 0.9558 95.58%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6071 60.71%
BSEP inhibitior - 0.7414 74.14%
P-glycoprotein inhibitior - 0.6169 61.69%
P-glycoprotein substrate - 0.6867 68.67%
CYP3A4 substrate + 0.6563 65.63%
CYP2C9 substrate - 0.6171 61.71%
CYP2D6 substrate - 0.7441 74.41%
CYP3A4 inhibition - 0.8128 81.28%
CYP2C9 inhibition - 0.8186 81.86%
CYP2C19 inhibition - 0.7635 76.35%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.7123 71.23%
CYP2C8 inhibition - 0.5943 59.43%
CYP inhibitory promiscuity - 0.8721 87.21%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4873 48.73%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9542 95.42%
Skin irritation + 0.5411 54.11%
Skin corrosion - 0.9209 92.09%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4643 46.43%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.6283 62.83%
skin sensitisation - 0.7752 77.52%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7657 76.57%
Acute Oral Toxicity (c) I 0.4359 43.59%
Estrogen receptor binding + 0.6869 68.69%
Androgen receptor binding + 0.7480 74.80%
Thyroid receptor binding + 0.6367 63.67%
Glucocorticoid receptor binding + 0.7857 78.57%
Aromatase binding + 0.7121 71.21%
PPAR gamma + 0.5491 54.91%
Honey bee toxicity - 0.8099 80.99%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9814 98.14%

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 96.66% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.74% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.59% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.98% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.61% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.75% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.61% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.43% 96.77%
CHEMBL2581 P07339 Cathepsin D 87.56% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 87.46% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.27% 94.45%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.07% 85.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.10% 82.69%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.66% 96.21%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.61% 96.61%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.59% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.49% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.36% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.64% 90.71%

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.
Cedrela odorata

Cross-Links

Top
PubChem 162856648
LOTUS LTS0088711
wikiData Q105351542