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Nahuoic 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 87d43c0b-dc61-450c-b596-7eb280b798e1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (E)-3-[(1S,2R,4aS,5R,8S,8aR)-5-hydroxy-4a,8-dimethyl-2-[(E,5S,7R,9R,10S,11S)-5,7,9,11-tetrahydroxy-10,12-dimethyltridec-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid
SMILES (Canonical) CC1CCC(C2(C1C(C(C=C2)C(=CCC(CC(CC(C(C)C(C(C)C)O)O)O)O)C)C=C(C)C(=O)O)C)O
SMILES (Isomeric) C[C@H]1CC[C@H]([C@@]2([C@H]1[C@H]([C@@H](C=C2)/C(=C/C[C@@H](C[C@H](C[C@H]([C@H](C)[C@H](C(C)C)O)O)O)O)/C)/C=C(\C)/C(=O)O)C)O
InChI InChI=1S/C31H52O7/c1-17(2)29(36)21(6)26(34)16-23(33)15-22(32)10-8-18(3)24-12-13-31(7)27(35)11-9-19(4)28(31)25(24)14-20(5)30(37)38/h8,12-14,17,19,21-29,32-36H,9-11,15-16H2,1-7H3,(H,37,38)/b18-8+,20-14+/t19-,21-,22-,23+,24-,25-,26+,27+,28+,29-,31+/m0/s1
InChI Key PILPNQGIZUOIFL-XSHQCPMSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H52O7
Molecular Weight 536.70 g/mol
Exact Mass 536.37130399 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.09
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Nahuoic 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 + 0.9867 98.67%
Caco-2 - 0.7949 79.49%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7119 71.19%
OATP2B1 inhibitior - 0.8621 86.21%
OATP1B1 inhibitior + 0.8596 85.96%
OATP1B3 inhibitior - 0.3144 31.44%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6059 60.59%
P-glycoprotein inhibitior - 0.4873 48.73%
P-glycoprotein substrate + 0.6758 67.58%
CYP3A4 substrate + 0.6732 67.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9062 90.62%
CYP3A4 inhibition - 0.8155 81.55%
CYP2C9 inhibition - 0.8681 86.81%
CYP2C19 inhibition - 0.8764 87.64%
CYP2D6 inhibition - 0.9504 95.04%
CYP1A2 inhibition - 0.9155 91.55%
CYP2C8 inhibition + 0.4551 45.51%
CYP inhibitory promiscuity - 0.8546 85.46%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6732 67.32%
Eye corrosion - 0.9944 99.44%
Eye irritation - 0.9386 93.86%
Skin irritation + 0.5958 59.58%
Skin corrosion - 0.9369 93.69%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6450 64.50%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.5567 55.67%
skin sensitisation - 0.5734 57.34%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.9034 90.34%
Acute Oral Toxicity (c) I 0.6850 68.50%
Estrogen receptor binding + 0.7387 73.87%
Androgen receptor binding + 0.6845 68.45%
Thyroid receptor binding + 0.5606 56.06%
Glucocorticoid receptor binding + 0.6241 62.41%
Aromatase binding + 0.5957 59.57%
PPAR gamma + 0.6119 61.19%
Honey bee toxicity - 0.8018 80.18%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9867 98.67%

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 98.60% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.36% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.33% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.47% 96.47%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.19% 96.38%
CHEMBL221 P23219 Cyclooxygenase-1 95.11% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.56% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.77% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.52% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.74% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 90.45% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.09% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 85.71% 95.93%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.58% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.30% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.64% 100.00%
CHEMBL5028 O14672 ADAM10 83.43% 97.50%
CHEMBL2514 O95665 Neurotensin receptor 2 83.17% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.86% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.38% 86.33%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 82.15% 91.43%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.93% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.83% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.82% 85.14%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.33% 98.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.28% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.85% 90.71%

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 139589582
LOTUS LTS0214969
wikiData Q105209594