PlantaeDB Logo
Login Sign-up

6,7-Dihydroxy-2-[2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic 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 2e3b8f76-2d6c-4b91-b8c7-8bce8be71c6b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6,7-dihydroxy-2-[2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid
SMILES (Canonical) CC(=C)C1CC=C2C(=CCC3(C2(CC(C3C(CCC(=C)C(C)(CO)O)C(=O)O)O)C)C)C1(C)CCC(=O)OC
SMILES (Isomeric) CC(=C)C1CC=C2C(=CCC3(C2(CC(C3C(CCC(=C)C(C)(CO)O)C(=O)O)O)C)C)C1(C)CCC(=O)OC
InChI InChI=1S/C32H48O7/c1-19(2)22-11-12-24-23(29(22,4)15-14-26(35)39-8)13-16-30(5)27(25(34)17-31(24,30)6)21(28(36)37)10-9-20(3)32(7,38)18-33/h12-13,21-22,25,27,33-34,38H,1,3,9-11,14-18H2,2,4-8H3,(H,36,37)
InChI Key VWGBTUVMVDGTRM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H48O7
Molecular Weight 544.70 g/mol
Exact Mass 544.34000387 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.97
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 6,7-Dihydroxy-2-[2-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9732 97.32%
Caco-2 - 0.6514 65.14%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8722 87.22%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.8559 85.59%
OATP1B3 inhibitior + 0.8514 85.14%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6845 68.45%
BSEP inhibitior + 0.8713 87.13%
P-glycoprotein inhibitior + 0.6337 63.37%
P-glycoprotein substrate + 0.6719 67.19%
CYP3A4 substrate + 0.7016 70.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8915 89.15%
CYP3A4 inhibition - 0.6770 67.70%
CYP2C9 inhibition - 0.8481 84.81%
CYP2C19 inhibition - 0.8859 88.59%
CYP2D6 inhibition - 0.9392 93.92%
CYP1A2 inhibition - 0.8851 88.51%
CYP2C8 inhibition + 0.5465 54.65%
CYP inhibitory promiscuity - 0.9432 94.32%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7392 73.92%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9263 92.63%
Skin irritation + 0.5834 58.34%
Skin corrosion - 0.9535 95.35%
Ames mutagenesis - 0.6078 60.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4888 48.88%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5667 56.67%
skin sensitisation - 0.9243 92.43%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity + 0.5151 51.51%
Acute Oral Toxicity (c) III 0.5684 56.84%
Estrogen receptor binding + 0.6601 66.01%
Androgen receptor binding + 0.7497 74.97%
Thyroid receptor binding + 0.6108 61.08%
Glucocorticoid receptor binding + 0.7284 72.84%
Aromatase binding + 0.6907 69.07%
PPAR gamma + 0.6092 60.92%
Honey bee toxicity - 0.6636 66.36%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5428 54.28%
Fish aquatic toxicity + 0.9926 99.26%

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 99.40% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 99.04% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.43% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.53% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.83% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.48% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.85% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 88.83% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.44% 96.90%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 86.87% 94.97%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.55% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 85.17% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.88% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.67% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 83.01% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.80% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.51% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.32% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.27% 97.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.18% 94.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.05% 97.09%

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.
There are no matching plants.

Cross-Links

Top
PubChem 75068670
LOTUS LTS0251683
wikiData Q104199841