Rehmapicrogenin

Details

• Internal ID: 92faffd2-f9e2-487a-9129-4d14e398320d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (3R)-3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid
• SMILES (Canonical): CC1=C(C(CCC1O)(C)C)C(=O)O
• SMILES (Isomeric): CC1=C(C(CC[C@H]1O)(C)C)C(=O)O
• InChI: InChI=1S/C10H16O3/c1-6-7(11)4-5-10(2,3)8(6)9(12)13/h7,11H,4-5H2,1-3H3,(H,12,13)/t7-/m1/s1
• InChI Key: IJTFWVKHFTZVSR-SSDOTTSWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.57
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 135447-39-1
• SCHEMBL19462999
• HY-N7630
• AKOS040760775
• AC-34158
• CS-0134828
• E88637

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	+	0.6695	66.95%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8244	82.44%
OATP2B1 inhibitior	-	0.8434	84.34%
OATP1B1 inhibitior	+	0.9482	94.82%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9560	95.60%
P-glycoprotein inhibitior	-	0.9764	97.64%
P-glycoprotein substrate	-	0.9629	96.29%
CYP3A4 substrate	-	0.5895	58.95%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.9049	90.49%
CYP3A4 inhibition	-	0.9109	91.09%
CYP2C9 inhibition	-	0.8140	81.40%
CYP2C19 inhibition	-	0.8973	89.73%
CYP2D6 inhibition	-	0.9228	92.28%
CYP1A2 inhibition	-	0.8941	89.41%
CYP2C8 inhibition	-	0.9421	94.21%
CYP inhibitory promiscuity	-	0.9059	90.59%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8743	87.43%
Carcinogenicity (trinary)	Non-required	0.5857	58.57%
Eye corrosion	-	0.9870	98.70%
Eye irritation	+	0.8301	83.01%
Skin irritation	+	0.7005	70.05%
Skin corrosion	-	0.9010	90.10%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6849	68.49%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6770	67.70%
skin sensitisation	+	0.7440	74.40%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7065	70.65%
Acute Oral Toxicity (c)	III	0.7472	74.72%
Estrogen receptor binding	-	0.9482	94.82%
Androgen receptor binding	-	0.8851	88.51%
Thyroid receptor binding	-	0.7837	78.37%
Glucocorticoid receptor binding	-	0.9167	91.67%
Aromatase binding	-	0.8886	88.86%
PPAR gamma	-	0.7992	79.92%
Honey bee toxicity	-	0.9526	95.26%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9494	94.94%

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	92.92%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.70%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.42%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.23%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.69%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	80.67%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.19%	94.45%

Plants that contains it

• Rehmannia glutinosa

Cross-Links

• PubChem: 15693863
• NPASS: NPC85402