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Officimalonic acid 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 4de1dae3-4d0b-4b35-bab7-4b278128b365
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,6R)-6-[(3R,5R,10S,12R,13R,14R,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[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=C2C(=O)CC4C3(CCC(C4(C)C)OC(=O)CC(=O)OC)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=C2C(=O)C[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)CC(=O)OC)C)O)C)C
InChI InChI=1S/C35H52O9/c1-18(14-23(36)19(2)20(3)31(41)42)21-10-13-34(7)30-22(15-26(38)35(21,34)8)33(6)12-11-27(44-29(40)17-28(39)43-9)32(4,5)25(33)16-24(30)37/h18-21,25-27,38H,10-17H2,1-9H3,(H,41,42)/t18-,19-,20+,21-,25+,26-,27-,33-,34+,35+/m1/s1
InChI Key VNTQFTKZIBNIBU-INIQLGEBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H52O9
Molecular Weight 616.80 g/mol
Exact Mass 616.36113323 g/mol
Topological Polar Surface Area (TPSA) 144.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.31
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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(2S,3R,6R)-6-[(3R,5R,10S,12R,13R,14R,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2,3-dimethyl-4-oxoheptanoic acid
Officimalonate D
(2S,3R,6R)-6-((2S,5R,7R,11R,14R,15R,16R)-16-Hydroxy-5-((3-methoxy-3-oxopropanoyl)oxy)-2,6,6,11,15-pentamethyl-9-oxotetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-2,3-dimethyl-4-oxoheptanoate
(2S,3R,6R)-6-((3R,5R,10S,12R,13R,14R,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)-2,3-dimethyl-4-oxoheptanoic acid
(2S,3R,6R)-6-[(2S,5R,7R,11R,14R,15R,16R)-16-Hydroxy-5-[(3-methoxy-3-oxopropanoyl)oxy]-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2,3-dimethyl-4-oxoheptanoate
RefChem:167964
CHEBI:220652

2D Structure

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2D Structure of Officimalonic acid D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9904 99.04%
Caco-2 - 0.8323 83.23%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8373 83.73%
OATP2B1 inhibitior - 0.7116 71.16%
OATP1B1 inhibitior + 0.7849 78.49%
OATP1B3 inhibitior - 0.2486 24.86%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.4938 49.38%
P-glycoprotein inhibitior + 0.7684 76.84%
P-glycoprotein substrate + 0.5658 56.58%
CYP3A4 substrate + 0.6963 69.63%
CYP2C9 substrate - 0.7828 78.28%
CYP2D6 substrate - 0.9024 90.24%
CYP3A4 inhibition - 0.7717 77.17%
CYP2C9 inhibition - 0.8253 82.53%
CYP2C19 inhibition - 0.9080 90.80%
CYP2D6 inhibition - 0.9528 95.28%
CYP1A2 inhibition - 0.7828 78.28%
CYP2C8 inhibition + 0.5211 52.11%
CYP inhibitory promiscuity - 0.8630 86.30%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6554 65.54%
Eye corrosion - 0.9939 99.39%
Eye irritation - 0.9169 91.69%
Skin irritation + 0.6426 64.26%
Skin corrosion - 0.9550 95.50%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4861 48.61%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.6323 63.23%
skin sensitisation - 0.8065 80.65%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.6155 61.55%
Acute Oral Toxicity (c) I 0.7414 74.14%
Estrogen receptor binding + 0.6778 67.78%
Androgen receptor binding + 0.7289 72.89%
Thyroid receptor binding - 0.5080 50.80%
Glucocorticoid receptor binding + 0.7694 76.94%
Aromatase binding + 0.7718 77.18%
PPAR gamma + 0.6769 67.69%
Honey bee toxicity - 0.7195 71.95%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9948 99.48%

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 98.06% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.41% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.79% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.44% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.99% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 89.94% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 87.55% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.45% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.35% 93.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.13% 96.38%
CHEMBL299 P17252 Protein kinase C alpha 84.90% 98.03%
CHEMBL5028 O14672 ADAM10 84.08% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.64% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.57% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.36% 97.79%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.55% 93.04%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.35% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.07% 95.89%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.30% 92.78%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.16% 95.00%

Plants that contains it

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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

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PubChem 139587568
LOTUS LTS0259806
wikiData Q77569344