Trichodimerol

Details

• Internal ID: b25a1cb7-dec1-4961-a35e-c19185a60ef1
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,3R,4R,6Z,7R,8S,10R,11R,13Z,14R)-3,10-dihydroxy-6,13-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tetradecane-5,12-dione
• InChI: InChI=1S/C28H32O8/c1-7-9-11-13-15(29)17-19-23(3)22(32)18(16(30)14-12-10-8-2)20-24(4,21(17)31)28(34)25(19,5)35-27(23,33)26(20,6)36-28/h7-14,19-20,29-30,33-34H,1-6H3/b9-7+,10-8+,13-11+,14-12+,17-15-,18-16-/t19-,20-,23-,24-,25+,26+,27-,28-/m1/s1
• InChI Key: OFOUJHGWJJEVMF-SZJYFORJSA-N
• Popularity: 49 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₈
• Molecular Weight: 496.50 g/mol
• Exact Mass: 496.20971797 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.25
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• 145174-90-9
• (1S,3R,4R,6Z,7R,8S,10R,11R,13Z,14R)-3,10-dihydroxy-6,13-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tetradecane-5,12-dione
• CHEBI:66261
• BMS-182123
• CHEMBL1643641
• CHEMBL4466322
• Q15427960
• 2,4-Hexadien-1-one,1,1'-[(1r,3s,3ar,6r,7r,9ar,10s,12r)-1,3,3a,6,7,9a-hexahydro-1,5,9,12-tetrahydroxy-3,6,9a,10-tetramethyl-1,7,3,6-(methenoxymetheno)cycloocta[c]furan-4,8-diyl]bis-,(2e,2'e,4e,4'e)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9655	96.55%
Caco-2	-	0.7066	70.66%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7168	71.68%
OATP2B1 inhibitior	-	0.7110	71.10%
OATP1B1 inhibitior	+	0.8660	86.60%
OATP1B3 inhibitior	+	0.9303	93.03%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7372	73.72%
P-glycoprotein inhibitior	+	0.6749	67.49%
P-glycoprotein substrate	-	0.9205	92.05%
CYP3A4 substrate	+	0.5163	51.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8836	88.36%
CYP3A4 inhibition	-	0.7818	78.18%
CYP2C9 inhibition	-	0.8947	89.47%
CYP2C19 inhibition	-	0.8876	88.76%
CYP2D6 inhibition	-	0.9541	95.41%
CYP1A2 inhibition	-	0.9102	91.02%
CYP2C8 inhibition	-	0.8878	88.78%
CYP inhibitory promiscuity	-	0.7841	78.41%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.5889	58.89%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.8182	81.82%
Skin irritation	-	0.5118	51.18%
Skin corrosion	-	0.8951	89.51%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6387	63.87%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5388	53.88%
skin sensitisation	-	0.7484	74.84%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.7879	78.79%
Acute Oral Toxicity (c)	III	0.3460	34.60%
Estrogen receptor binding	+	0.7228	72.28%
Androgen receptor binding	+	0.7421	74.21%
Thyroid receptor binding	+	0.6541	65.41%
Glucocorticoid receptor binding	+	0.6825	68.25%
Aromatase binding	+	0.6573	65.73%
PPAR gamma	+	0.6782	67.82%
Honey bee toxicity	-	0.9077	90.77%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9193	91.93%

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	95.32%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.52%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.36%	85.14%
CHEMBL2581	P07339	Cathepsin D	82.88%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.09%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.87%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.16%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21778326
• LOTUS: LTS0215601
• wikiData: Q15427960