Senecrassidiol

Details

• Internal ID: ee10d72b-9e84-4d7c-a78e-b8cdaf58d53b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1R,2R,5R,8S,9R)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecane-1,9-diol
• SMILES (Canonical): CC1(CC2C1CCC3(CC2(CCC3O)O)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H]3[C@@H](CC3(C)C)[C@](C1)(CC[C@H]2O)O
• InChI: InChI=1S/C15H26O2/c1-13(2)8-11-10(13)4-6-14(3)9-15(11,17)7-5-12(14)16/h10-12,16-17H,4-9H2,1-3H3/t10-,11-,12-,14+,15-/m1/s1
• InChI Key: SFJOMLIUSIKKRA-MYYUVRNCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 79433-54-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.6648	66.48%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5381	53.81%
OATP2B1 inhibitior	-	0.8455	84.55%
OATP1B1 inhibitior	+	0.9471	94.71%
OATP1B3 inhibitior	+	0.9703	97.03%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7363	73.63%
P-glycoprotein inhibitior	-	0.9375	93.75%
P-glycoprotein substrate	-	0.8872	88.72%
CYP3A4 substrate	+	0.5906	59.06%
CYP2C9 substrate	-	0.5716	57.16%
CYP2D6 substrate	-	0.7359	73.59%
CYP3A4 inhibition	-	0.8412	84.12%
CYP2C9 inhibition	-	0.8133	81.33%
CYP2C19 inhibition	-	0.8377	83.77%
CYP2D6 inhibition	-	0.9550	95.50%
CYP1A2 inhibition	+	0.5330	53.30%
CYP2C8 inhibition	-	0.9038	90.38%
CYP inhibitory promiscuity	-	0.9514	95.14%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6514	65.14%
Eye corrosion	-	0.9496	94.96%
Eye irritation	+	0.5480	54.80%
Skin irritation	+	0.5844	58.44%
Skin corrosion	-	0.9195	91.95%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6258	62.58%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.8592	85.92%
skin sensitisation	+	0.5894	58.94%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.5944	59.44%
Acute Oral Toxicity (c)	III	0.8302	83.02%
Estrogen receptor binding	-	0.5590	55.90%
Androgen receptor binding	+	0.5927	59.27%
Thyroid receptor binding	-	0.5435	54.35%
Glucocorticoid receptor binding	+	0.5815	58.15%
Aromatase binding	+	0.5340	53.40%
PPAR gamma	-	0.8301	83.01%
Honey bee toxicity	-	0.8923	89.23%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9060	90.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.96%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.05%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.69%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.00%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.46%	96.61%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.62%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	86.10%	90.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.73%	92.94%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.60%	91.03%
CHEMBL1871	P10275	Androgen Receptor	83.64%	96.43%
CHEMBL259	P32245	Melanocortin receptor 4	81.86%	95.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.50%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.29%	96.38%

Plants that contains it

• Panax ginseng
• Senecio crassissimus

Cross-Links

• PubChem: 102059900
• NPASS: NPC285771
• LOTUS: LTS0247259
• wikiData: Q105251796