Trichodermic acid A

Details

• Internal ID: aaa1d9f9-29c2-40db-b8dc-514824332961
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (2E,4E)-5-[(1S,2S,4aR,6S,7R,8S,8aS)-7-hydroxy-6-(hydroxymethyl)-2,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienoic acid
• SMILES (Canonical): CC1C=CC2CC(C(C(C2C1C=CC=C(C)C(=O)O)C)O)CO
• SMILES (Isomeric): C[C@H]1C=C[C@H]2C[C@H]([C@@H]([C@H]([C@@H]2[C@H]1/C=C/C=C(\C)/C(=O)O)C)O)CO
• InChI: InChI=1S/C19H28O4/c1-11-7-8-14-9-15(10-20)18(21)13(3)17(14)16(11)6-4-5-12(2)19(22)23/h4-8,11,13-18,20-21H,9-10H2,1-3H3,(H,22,23)/b6-4+,12-5+/t11-,13-,14-,15-,16-,17-,18+/m0/s1
• InChI Key: HOZHXCYISCFSFQ-PFVFAAEOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₄
• Molecular Weight: 320.40 g/mol
• Exact Mass: 320.19875937 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9798	97.98%
Caco-2	-	0.5200	52.00%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7107	71.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8418	84.18%
OATP1B3 inhibitior	+	0.9041	90.41%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6787	67.87%
P-glycoprotein inhibitior	-	0.9002	90.02%
P-glycoprotein substrate	-	0.6557	65.57%
CYP3A4 substrate	+	0.5392	53.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9015	90.15%
CYP3A4 inhibition	-	0.8505	85.05%
CYP2C9 inhibition	-	0.8454	84.54%
CYP2C19 inhibition	-	0.8495	84.95%
CYP2D6 inhibition	-	0.9000	90.00%
CYP1A2 inhibition	-	0.6292	62.92%
CYP2C8 inhibition	-	0.8187	81.87%
CYP inhibitory promiscuity	-	0.5620	56.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8837	88.37%
Carcinogenicity (trinary)	Non-required	0.6590	65.90%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9756	97.56%
Skin irritation	-	0.6668	66.68%
Skin corrosion	-	0.9665	96.65%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6923	69.23%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.6898	68.98%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6873	68.73%
Acute Oral Toxicity (c)	III	0.6478	64.78%
Estrogen receptor binding	+	0.5283	52.83%
Androgen receptor binding	-	0.5985	59.85%
Thyroid receptor binding	+	0.5559	55.59%
Glucocorticoid receptor binding	+	0.5993	59.93%
Aromatase binding	-	0.5990	59.90%
PPAR gamma	+	0.6271	62.71%
Honey bee toxicity	-	0.8655	86.55%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9373	93.73%

Targets

Proven Targets:

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	93.64%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.73%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.72%	96.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.07%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.31%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	84.30%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	81.60%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.37%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.86%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.43%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101583709
• LOTUS: LTS0211333
• wikiData: Q77517683