Trichocladinol E

Details

• Internal ID: b3a2ac0d-640d-4ada-88f9-d2493e60db84
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (1R,2R,5S,6S,8S,11S)-5,11-dihydroxy-2,8-dimethyl-7,9-dioxatricyclo[6.2.1.01,6]undec-3-en-10-one
• SMILES (Canonical): CC1C=CC(C2C13C(C(O2)(OC3=O)C)O)O
• SMILES (Isomeric): C[C@@H]1C=C[C@@H]([C@@H]2[C@]13[C@@H]([C@@](O2)(OC3=O)C)O)O
• InChI: InChI=1S/C11H14O5/c1-5-3-4-6(12)7-11(5)8(13)10(2,15-7)16-9(11)14/h3-8,12-13H,1-2H3/t5-,6+,7-,8-,10+,11+/m1/s1
• InChI Key: ZMFMHHDPSXFPHY-IKKULVOHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₅
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -0.43
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL3105530

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9596	95.96%
Caco-2	-	0.6236	62.36%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7038	70.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8922	89.22%
OATP1B3 inhibitior	+	0.9138	91.38%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9633	96.33%
P-glycoprotein inhibitior	-	0.9550	95.50%
P-glycoprotein substrate	-	0.8965	89.65%
CYP3A4 substrate	+	0.5584	55.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8295	82.95%
CYP3A4 inhibition	-	0.6675	66.75%
CYP2C9 inhibition	-	0.9224	92.24%
CYP2C19 inhibition	-	0.9011	90.11%
CYP2D6 inhibition	-	0.9263	92.63%
CYP1A2 inhibition	-	0.9110	91.10%
CYP2C8 inhibition	-	0.9260	92.60%
CYP inhibitory promiscuity	-	0.7678	76.78%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Danger	0.4298	42.98%
Eye corrosion	-	0.9720	97.20%
Eye irritation	-	0.8811	88.11%
Skin irritation	-	0.5367	53.67%
Skin corrosion	-	0.8650	86.50%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8757	87.57%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.7474	74.74%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6804	68.04%
Nephrotoxicity	+	0.8044	80.44%
Acute Oral Toxicity (c)	III	0.4182	41.82%
Estrogen receptor binding	-	0.6674	66.74%
Androgen receptor binding	-	0.5418	54.18%
Thyroid receptor binding	-	0.5830	58.30%
Glucocorticoid receptor binding	-	0.8044	80.44%
Aromatase binding	-	0.7988	79.88%
PPAR gamma	-	0.5336	53.36%
Honey bee toxicity	-	0.8504	85.04%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.8025	80.25%

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	94.17%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.26%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.01%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.44%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.09%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.19%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73891092
• LOTUS: LTS0009182
• wikiData: Q75063238