PlantaeDB Logo
Login Sign-up

3-[2-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)-1-hydroxy-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one

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 0bfd50cf-8091-407e-b2f6-eefca3146c4f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 3-[2-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)-1-hydroxy-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
SMILES (Canonical) CC1(CCCC2(C1CCC3=CC(CCC32)(C)C(=O)C(C4CC5C6(CCC(CC6CCC5(C(=C)C4=O)C)(C)C=C)C)O)C)C
SMILES (Isomeric) CC1(CCCC2(C1CCC3=CC(CCC32)(C)C(=O)C(C4CC5C6(CCC(CC6CCC5(C(=C)C4=O)C)(C)C=C)C)O)C)C
InChI InChI=1S/C40H60O3/c1-10-36(5)20-21-39(8)27(24-36)14-19-38(7)25(2)32(41)28(22-31(38)39)33(42)34(43)37(6)18-15-29-26(23-37)12-13-30-35(3,4)16-11-17-40(29,30)9/h10,23,27-31,33,42H,1-2,11-22,24H2,3-9H3
InChI Key HABLYLGYDIJAPY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H60O3
Molecular Weight 588.90 g/mol
Exact Mass 588.45424577 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 11.40
Atomic LogP (AlogP) 9.45
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 3-[2-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)-1-hydroxy-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9960 99.60%
Caco-2 - 0.7539 75.39%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8430 84.30%
OATP2B1 inhibitior - 0.7148 71.48%
OATP1B1 inhibitior + 0.8643 86.43%
OATP1B3 inhibitior - 0.2172 21.72%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6000 60.00%
BSEP inhibitior + 0.8735 87.35%
P-glycoprotein inhibitior + 0.7544 75.44%
P-glycoprotein substrate + 0.5069 50.69%
CYP3A4 substrate + 0.7099 70.99%
CYP2C9 substrate - 0.7887 78.87%
CYP2D6 substrate - 0.8270 82.70%
CYP3A4 inhibition - 0.7831 78.31%
CYP2C9 inhibition - 0.6573 65.73%
CYP2C19 inhibition - 0.6189 61.89%
CYP2D6 inhibition - 0.9268 92.68%
CYP1A2 inhibition - 0.7507 75.07%
CYP2C8 inhibition + 0.6952 69.52%
CYP inhibitory promiscuity - 0.8900 89.00%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5681 56.81%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9246 92.46%
Skin irritation + 0.5374 53.74%
Skin corrosion - 0.9422 94.22%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6483 64.83%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5165 51.65%
skin sensitisation - 0.5315 53.15%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6415 64.15%
Acute Oral Toxicity (c) III 0.6738 67.38%
Estrogen receptor binding + 0.7119 71.19%
Androgen receptor binding + 0.7050 70.50%
Thyroid receptor binding + 0.5660 56.60%
Glucocorticoid receptor binding + 0.7416 74.16%
Aromatase binding + 0.6974 69.74%
PPAR gamma + 0.5760 57.60%
Honey bee toxicity - 0.7596 75.96%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
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 97.90% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.02% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.90% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.13% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 92.25% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.69% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.29% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.88% 91.07%
CHEMBL2581 P07339 Cathepsin D 88.54% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.13% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.74% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.49% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.15% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.14% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.77% 100.00%
CHEMBL4208 P20618 Proteasome component C5 84.27% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.49% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.47% 93.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.88% 93.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.83% 97.36%
CHEMBL4073 P09237 Matrix metalloproteinase 7 81.55% 97.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.34% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.25% 86.33%

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.
Ceriops tagal

Cross-Links

Top
PubChem 162999481
LOTUS LTS0139649
wikiData Q105024772