Demethyltrichodimerol

Details

• Internal ID: 547a6ae8-3d1d-400b-8487-6944681c2588
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,3R,4R,6Z,8S,10R,11R,13Z)-3,10-dihydroxy-6,13-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,8-trimethyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tetradecane-5,12-dione
• SMILES (Canonical): CC=CC=CC(=C1C2C3C(=O)C(=C(C=CC=CC)O)C4C(C1=O)(C5(C2(OC3(C4(O5)C)O)C)O)C)O
• SMILES (Isomeric): C/C=C/C=C/C(=C/1\C2[C@@H]3C(=O)/C(=C(/C=C/C=C/C)\O)/C4[C@](C1=O)([C@@]5([C@]2(O[C@]3([C@]4(O5)C)O)C)O)C)/O
• InChI: InChI=1S/C27H30O8/c1-6-8-10-12-14(28)16-18-19-20(30)17(15(29)13-11-9-7-2)21-23(3,22(16)31)27(33)24(18,4)34-26(19,32)25(21,5)35-27/h6-13,18-19,21,28-29,32-33H,1-5H3/b8-6+,9-7+,12-10+,13-11+,16-14-,17-15+/t18?,19-,21?,23-,24+,25+,26-,27-/m1/s1
• InChI Key: ULPDBVGKXVRYQX-NJLDYWKQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₈
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.19406791 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.86
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9655	96.55%
Caco-2	-	0.6899	68.99%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7168	71.68%
OATP2B1 inhibitior	-	0.7104	71.04%
OATP1B1 inhibitior	+	0.8553	85.53%
OATP1B3 inhibitior	+	0.9303	93.03%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6746	67.46%
P-glycoprotein inhibitior	+	0.6620	66.20%
P-glycoprotein substrate	-	0.7929	79.29%
CYP3A4 substrate	+	0.5920	59.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8818	88.18%
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	-	0.6827	68.27%
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	-	0.8372	83.72%
Skin irritation	-	0.5118	51.18%
Skin corrosion	-	0.8951	89.51%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6000	60.00%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5803	58.03%
skin sensitisation	-	0.7484	74.84%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.7758	77.58%
Acute Oral Toxicity (c)	III	0.3460	34.60%
Estrogen receptor binding	+	0.7267	72.67%
Androgen receptor binding	+	0.7352	73.52%
Thyroid receptor binding	+	0.6566	65.66%
Glucocorticoid receptor binding	+	0.6799	67.99%
Aromatase binding	+	0.6476	64.76%
PPAR gamma	+	0.6706	67.06%
Honey bee toxicity	-	0.8745	87.45%
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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.37%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.83%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.28%	99.23%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.54%	85.30%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.35%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.58%	85.14%
CHEMBL2581	P07339	Cathepsin D	84.54%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.78%	96.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.23%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586846
• LOTUS: LTS0082117
• wikiData: Q77515927