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Fomitopsin D

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 03d4bbbb-bdfb-4622-875f-fdbf7540435d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3S,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-3-(2-carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethyl-4-oxoheptanoic acid
SMILES (Canonical) CC(CC(=O)C(C)C(C)C(=O)O)C1CCC2(C1(C(CC3=C2CCC4C3(CCC(C4(C)C)OC(=O)CC(=O)O)C)O)C)C
SMILES (Isomeric) C[C@H](CC(=O)[C@@H](C)[C@H](C)C(=O)O)[C@H]1CC[C@@]2([C@@]1([C@@H](CC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)CC(=O)O)C)O)C)C
InChI InChI=1S/C34H52O8/c1-18(15-24(35)19(2)20(3)30(40)41)21-11-14-33(7)22-9-10-25-31(4,5)27(42-29(39)17-28(37)38)12-13-32(25,6)23(22)16-26(36)34(21,33)8/h18-21,25-27,36H,9-17H2,1-8H3,(H,37,38)(H,40,41)/t18-,19+,20+,21-,25+,26-,27-,32-,33+,34+/m1/s1
InChI Key TVQUBLZAXIBVSC-IJKMCWKBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H52O8
Molecular Weight 588.80 g/mol
Exact Mass 588.36621861 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.05
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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(2S,3S,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-3-(2-carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethyl-4-oxoheptanoic acid
(2S,3S,6R)-6-((3R,5R,10S,12R,13R,14S,17R)-3-(2-carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-2,3-dimethyl-4-oxoheptanoic acid
RefChem:141155
CHEBI:217510

2D Structure

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2D Structure of Fomitopsin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9911 99.11%
Caco-2 - 0.8279 82.79%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8347 83.47%
OATP2B1 inhibitior - 0.5636 56.36%
OATP1B1 inhibitior + 0.7680 76.80%
OATP1B3 inhibitior - 0.2934 29.34%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.5888 58.88%
P-glycoprotein inhibitior + 0.7311 73.11%
P-glycoprotein substrate + 0.5462 54.62%
CYP3A4 substrate + 0.6852 68.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8668 86.68%
CYP3A4 inhibition - 0.7602 76.02%
CYP2C9 inhibition - 0.8745 87.45%
CYP2C19 inhibition - 0.9291 92.91%
CYP2D6 inhibition - 0.9552 95.52%
CYP1A2 inhibition - 0.8123 81.23%
CYP2C8 inhibition + 0.5456 54.56%
CYP inhibitory promiscuity - 0.8497 84.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6444 64.44%
Eye corrosion - 0.9943 99.43%
Eye irritation - 0.9208 92.08%
Skin irritation + 0.7348 73.48%
Skin corrosion - 0.9512 95.12%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4626 46.26%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5562 55.62%
skin sensitisation - 0.7785 77.85%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.6845 68.45%
Acute Oral Toxicity (c) I 0.8576 85.76%
Estrogen receptor binding + 0.6774 67.74%
Androgen receptor binding + 0.7586 75.86%
Thyroid receptor binding - 0.5154 51.54%
Glucocorticoid receptor binding + 0.7847 78.47%
Aromatase binding + 0.7765 77.65%
PPAR gamma + 0.6213 62.13%
Honey bee toxicity - 0.7698 76.98%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9974 99.74%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.59% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.32% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.71% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.73% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 87.89% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.51% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.97% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.85% 93.56%
CHEMBL5028 O14672 ADAM10 84.79% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.78% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.08% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.88% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.35% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.96% 96.00%
CHEMBL2996 Q05655 Protein kinase C delta 81.81% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.69% 89.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.61% 89.50%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.39% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.25% 94.45%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 80.18% 95.42%

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 132508659
LOTUS LTS0254458
wikiData Q105265500