7-Hydroxydeacetylbotryenalol

Details

• Internal ID: fcb33c7e-292d-4f6b-b18d-e16950bbd07b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (2R,3S,5R,7S,7aR)-2,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde
• SMILES (Canonical): CC1CC(C2C(=C1C=O)C(C(C2(C)C)O)(C)CO)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@H]2C(=C1C=O)[C@@]([C@@H](C2(C)C)O)(C)CO)O
• InChI: InChI=1S/C15H24O4/c1-8-5-10(18)12-11(9(8)6-16)15(4,7-17)13(19)14(12,2)3/h6,8,10,12-13,17-19H,5,7H2,1-4H3/t8-,10+,12-,13-,15-/m1/s1
• InChI Key: HFLYKFYHNXRCFY-ZAFNGOSVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.90
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEMBL517702

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.5175	51.75%
Blood Brain Barrier	+	0.6741	67.41%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6620	66.20%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.8661	86.61%
OATP1B3 inhibitior	+	0.9324	93.24%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9391	93.91%
P-glycoprotein inhibitior	-	0.9103	91.03%
P-glycoprotein substrate	-	0.8426	84.26%
CYP3A4 substrate	+	0.5495	54.95%
CYP2C9 substrate	-	0.8094	80.94%
CYP2D6 substrate	-	0.8474	84.74%
CYP3A4 inhibition	-	0.8733	87.33%
CYP2C9 inhibition	-	0.8353	83.53%
CYP2C19 inhibition	-	0.8851	88.51%
CYP2D6 inhibition	-	0.9400	94.00%
CYP1A2 inhibition	-	0.8023	80.23%
CYP2C8 inhibition	-	0.8745	87.45%
CYP inhibitory promiscuity	-	0.7998	79.98%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5930	59.30%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.8250	82.50%
Skin irritation	-	0.6772	67.72%
Skin corrosion	-	0.9466	94.66%
Ames mutagenesis	+	0.5046	50.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4706	47.06%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.6672	66.72%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6497	64.97%
Acute Oral Toxicity (c)	III	0.6131	61.31%
Estrogen receptor binding	-	0.4757	47.57%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6568	65.68%
Glucocorticoid receptor binding	-	0.6240	62.40%
Aromatase binding	-	0.7174	71.74%
PPAR gamma	-	0.7189	71.89%
Honey bee toxicity	-	0.8485	84.85%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8204	82.04%

Targets

Proven Targets:

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	97.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.19%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	89.67%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.60%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.48%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.99%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.41%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11334679
• LOTUS: LTS0169798
• wikiData: Q75066661