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Poricoic acid L

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

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Internal ID 746082dd-fc18-4162-9828-c530102ef710
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R,6R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6,7-dihydroxy-6-methyl-5-methylideneheptanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H46O7/c1-18(2)21-10-11-23-22(28(21,4)14-13-25(34)35)12-15-29(5)26(24(33)16-30(23,29)6)20(27(36)37)9-8-19(3)31(7,38)17-32/h11-12,20-21,24,26,32-33,38H,1,3,8-10,13-17H2,2,4-7H3,(H,34,35)(H,36,37)/t20-,21+,24-,26+,28+,29-,30+,31+/m1/s1
InChI Key FSGAHYULPPRNPE-XIILMWTLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H46O7
Molecular Weight 530.70 g/mol
Exact Mass 530.32435380 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.88
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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(2R,6R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6,7-dihydroxy-6-methyl-5-methylideneheptanoic acid
Poricoate L
(2R,6R)-2-((2R,3R,3AR,6S,7S,9BR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3ah,4H,6H,7H,8H,9BH-cyclopenta(a)naphthalen-3-yl)-6,7-dihydroxy-6-methyl-5-methylideneheptanoate
(2R,6R)-2-((2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta(a)naphthalen-3-yl)-6,7-dihydroxy-6-methyl-5-methylideneheptanoic acid
(2R,6R)-2-[(2R,3R,3AR,6S,7S,9BR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3ah,4H,6H,7H,8H,9BH-cyclopenta[a]naphthalen-3-yl]-6,7-dihydroxy-6-methyl-5-methylideneheptanoate
RefChem:175285
CHEBI:206776

2D Structure

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2D Structure of Poricoic acid L

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9756 97.56%
Caco-2 - 0.6362 63.62%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8717 87.17%
OATP2B1 inhibitior - 0.7130 71.30%
OATP1B1 inhibitior + 0.8629 86.29%
OATP1B3 inhibitior + 0.8692 86.92%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5686 56.86%
BSEP inhibitior + 0.8103 81.03%
P-glycoprotein inhibitior + 0.5748 57.48%
P-glycoprotein substrate + 0.6262 62.62%
CYP3A4 substrate + 0.6850 68.50%
CYP2C9 substrate - 0.8135 81.35%
CYP2D6 substrate - 0.8849 88.49%
CYP3A4 inhibition - 0.7105 71.05%
CYP2C9 inhibition - 0.9120 91.20%
CYP2C19 inhibition - 0.9296 92.96%
CYP2D6 inhibition - 0.9438 94.38%
CYP1A2 inhibition - 0.9388 93.88%
CYP2C8 inhibition + 0.4572 45.72%
CYP inhibitory promiscuity - 0.9562 95.62%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7192 71.92%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9301 93.01%
Skin irritation + 0.6892 68.92%
Skin corrosion - 0.9499 94.99%
Ames mutagenesis - 0.6278 62.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4123 41.23%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5542 55.42%
skin sensitisation - 0.9137 91.37%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6557 65.57%
Acute Oral Toxicity (c) III 0.6570 65.70%
Estrogen receptor binding + 0.6934 69.34%
Androgen receptor binding + 0.7467 74.67%
Thyroid receptor binding + 0.6123 61.23%
Glucocorticoid receptor binding + 0.7075 70.75%
Aromatase binding + 0.6808 68.08%
PPAR gamma + 0.6165 61.65%
Honey bee toxicity - 0.7185 71.85%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9959 99.59%

Targets

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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 98.85% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.83% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.08% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.10% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.32% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 87.93% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 86.53% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.68% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.65% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.51% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.90% 94.45%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 84.12% 92.26%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.09% 94.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.51% 96.77%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.50% 96.90%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.27% 96.61%
CHEMBL3401 O75469 Pregnane X receptor 82.27% 94.73%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 146682736
LOTUS LTS0258245
wikiData Q105000623