PlantaeDB Logo
Login Sign-up

Lucidadiol

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 6157782d-2d1c-46d1-897d-73c84d517255
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
SMILES (Canonical) CC(CCC=C(C)CO)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)C)C
SMILES (Isomeric) C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
InChI InChI=1S/C30H48O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24-25,31,33H,8,10-18H2,1-7H3/b19-9+/t20-,21-,24+,25+,28-,29-,30+/m1/s1
InChI Key AZPOACUDFJKUHJ-GPEQXWBKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H48O3
Molecular Weight 456.70 g/mol
Exact Mass 456.36034539 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.63
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

Top
252351-95-4
Ganoderon B
ANY54A9QKX
UNII-ANY54A9QKX
3,26-Dihydroxylanosta-8,24-dien-7-one
CHEMBL1915764
(3beta,24E)-3,26-Dihydroxylanosta-8,24-dien-7-one
(1R,3aR,5aR,7S,9aS,11aR)-7-Hydroxy-1-((2R,5E)-7-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3ah,4H,5H,5ah,6H,7H,8H,9H,9ah,10H,11H,11ah-cyclopenta(a)phenanthren-4-one
(1R,3aR,5aR,7S,9aS,11aR)-7-hydroxy-1-[(2R,5E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-4-one
SCHEMBL19285829
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Lucidadiol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.6130 61.30%
Blood Brain Barrier + 0.5885 58.85%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8291 82.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8275 82.75%
OATP1B3 inhibitior + 0.9696 96.96%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.7670 76.70%
BSEP inhibitior + 0.8941 89.41%
P-glycoprotein inhibitior - 0.4551 45.51%
P-glycoprotein substrate - 0.6294 62.94%
CYP3A4 substrate + 0.6711 67.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.8413 84.13%
CYP2C9 inhibition - 0.8661 86.61%
CYP2C19 inhibition - 0.9351 93.51%
CYP2D6 inhibition - 0.9350 93.50%
CYP1A2 inhibition - 0.9368 93.68%
CYP2C8 inhibition - 0.6814 68.14%
CYP inhibitory promiscuity - 0.7354 73.54%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6239 62.39%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.9493 94.93%
Skin irritation - 0.5112 51.12%
Skin corrosion - 0.9673 96.73%
Ames mutagenesis - 0.7637 76.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7417 74.17%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7520 75.20%
skin sensitisation - 0.7685 76.85%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7015 70.15%
Acute Oral Toxicity (c) III 0.7798 77.98%
Estrogen receptor binding + 0.7656 76.56%
Androgen receptor binding + 0.7486 74.86%
Thyroid receptor binding + 0.7404 74.04%
Glucocorticoid receptor binding + 0.8569 85.69%
Aromatase binding + 0.8213 82.13%
PPAR gamma + 0.6609 66.09%
Honey bee toxicity - 0.7487 74.87%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9850 98.50%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL220 P22303 Acetylcholinesterase 31030 nM
 IC50
 PMID: 21924611

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 98.73% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.34% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.63% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.79% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.31% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.09% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.93% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 87.43% 94.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.43% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.92% 89.00%
CHEMBL325 Q13547 Histone deacetylase 1 85.78% 95.92%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.11% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.94% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.27% 82.69%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.63% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.33% 100.00%
CHEMBL1907 P15144 Aminopeptidase N 82.56% 93.31%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.38% 91.71%
CHEMBL226 P30542 Adenosine A1 receptor 82.11% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.68% 95.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.11% 98.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.92% 93.03%

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.
Juniperus occidentalis
Vigna mungo

Cross-Links

Top
PubChem 10789991
NPASS NPC69454
ChEMBL CHEMBL1915764
LOTUS LTS0210987
wikiData Q15426219