PlantaeDB Logo
Login Sign-up

5-[3-(2-formyl-10-hydroxy-4,4,8-trimethyl-11,15-dioxo-12-propan-2-yl-14-tetracyclo[10.2.1.01,9.03,8]pentadec-9-enyl)but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

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 174c6d36-ea0c-4664-8eb1-16d2ccadaf6b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 5-[3-(2-formyl-10-hydroxy-4,4,8-trimethyl-11,15-dioxo-12-propan-2-yl-14-tetracyclo[10.2.1.01,9.03,8]pentadec-9-enyl)but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILES (Canonical) CC(C)C12CC(C3(C1=O)C(C4C(CCCC4(C3=C(C2=O)O)C)(C)C)C=O)C(=CCC5C(=C)CCC6C5(CCCC6(C)C(=O)O)C)C
SMILES (Isomeric) CC(C)C12CC(C3(C1=O)C(C4C(CCCC4(C3=C(C2=O)O)C)(C)C)C=O)C(=CCC5C(=C)CCC6C5(CCCC6(C)C(=O)O)C)C
InChI InChI=1S/C40H56O6/c1-22(2)39-20-26(24(4)12-14-25-23(3)13-15-28-36(25,7)17-11-18-37(28,8)34(45)46)40(33(39)44)27(21-41)30-35(5,6)16-10-19-38(30,9)31(40)29(42)32(39)43/h12,21-22,25-28,30,42H,3,10-11,13-20H2,1-2,4-9H3,(H,45,46)
InChI Key GWRXARYNUCGPEQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H56O6
Molecular Weight 632.90 g/mol
Exact Mass 632.40768950 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 8.20
Atomic LogP (AlogP) 8.46
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 5-[3-(2-formyl-10-hydroxy-4,4,8-trimethyl-11,15-dioxo-12-propan-2-yl-14-tetracyclo[10.2.1.01,9.03,8]pentadec-9-enyl)but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9852 98.52%
Caco-2 - 0.7881 78.81%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8045 80.45%
OATP2B1 inhibitior - 0.5671 56.71%
OATP1B1 inhibitior + 0.7840 78.40%
OATP1B3 inhibitior - 0.4478 44.78%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6532 65.32%
BSEP inhibitior + 0.9051 90.51%
P-glycoprotein inhibitior + 0.7580 75.80%
P-glycoprotein substrate + 0.6254 62.54%
CYP3A4 substrate + 0.7098 70.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8837 88.37%
CYP3A4 inhibition - 0.8453 84.53%
CYP2C9 inhibition - 0.6625 66.25%
CYP2C19 inhibition - 0.7952 79.52%
CYP2D6 inhibition - 0.9378 93.78%
CYP1A2 inhibition - 0.7547 75.47%
CYP2C8 inhibition + 0.6984 69.84%
CYP inhibitory promiscuity - 0.8754 87.54%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6633 66.33%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9171 91.71%
Skin irritation + 0.5849 58.49%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3790 37.90%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6092 60.92%
skin sensitisation - 0.7057 70.57%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6437 64.37%
Acute Oral Toxicity (c) I 0.4516 45.16%
Estrogen receptor binding + 0.7199 71.99%
Androgen receptor binding + 0.7046 70.46%
Thyroid receptor binding + 0.6076 60.76%
Glucocorticoid receptor binding + 0.8123 81.23%
Aromatase binding + 0.7325 73.25%
PPAR gamma + 0.6840 68.40%
Honey bee toxicity - 0.7709 77.09%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
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
CHEMBL4040 P28482 MAP kinase ERK2 99.86% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.50% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.74% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.47% 91.11%
CHEMBL2581 P07339 Cathepsin D 90.74% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 90.28% 91.19%
CHEMBL268 P43235 Cathepsin K 89.72% 96.85%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.29% 100.00%
CHEMBL233 P35372 Mu opioid receptor 88.06% 97.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.84% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.97% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.26% 93.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.87% 89.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.74% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.68% 99.23%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 83.62% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.85% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.78% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.38% 95.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.70% 96.38%
CHEMBL1937 Q92769 Histone deacetylase 2 81.68% 94.75%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.60% 95.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.39% 96.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.60% 93.04%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.35% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.12% 82.50%
CHEMBL5255 O00206 Toll-like receptor 4 80.09% 92.50%

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.
Taiwania cryptomerioides

Cross-Links

Top
PubChem 162995831
LOTUS LTS0093641
wikiData Q105022701