Stereumin H

Details

• Internal ID: d2450a52-9d60-494e-8934-e7ad50826c54
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1R,3aR,5R,5aS,8S,8aR,8bS)-1,3a,8-trihydroxy-5,8-dimethyl-2-methylidene-1,4,5,5a,6,7,8a,8b-octahydroacenaphthylen-3-one
• SMILES (Canonical): CC1CC(=O)C2(C3C1CCC(C3C(C2=C)O)(C)O)O
• SMILES (Isomeric): C[C@@H]1CC(=O)[C@]2([C@H]3[C@H]1CC[C@]([C@H]3[C@H](C2=C)O)(C)O)O
• InChI: InChI=1S/C15H22O4/c1-7-6-10(16)15(19)8(2)13(17)12-11(15)9(7)4-5-14(12,3)18/h7,9,11-13,17-19H,2,4-6H2,1,3H3/t7-,9+,11+,12-,13+,14+,15-/m1/s1
• InChI Key: BFXFXSHNWPYPKE-VYHMCJRMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.65
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• CHEBI:70045
• Q27138384

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	-	0.7288	72.88%
Blood Brain Barrier	+	0.7777	77.77%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6350	63.50%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.9062	90.62%
OATP1B3 inhibitior	+	0.8697	86.97%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5416	54.16%
BSEP inhibitior	-	0.9740	97.40%
P-glycoprotein inhibitior	-	0.9174	91.74%
P-glycoprotein substrate	-	0.7657	76.57%
CYP3A4 substrate	+	0.5920	59.20%
CYP2C9 substrate	-	0.8278	82.78%
CYP2D6 substrate	-	0.7950	79.50%
CYP3A4 inhibition	-	0.8409	84.09%
CYP2C9 inhibition	-	0.8768	87.68%
CYP2C19 inhibition	-	0.8637	86.37%
CYP2D6 inhibition	-	0.9396	93.96%
CYP1A2 inhibition	-	0.8273	82.73%
CYP2C8 inhibition	-	0.9113	91.13%
CYP inhibitory promiscuity	-	0.9111	91.11%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5694	56.94%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.7835	78.35%
Skin irritation	+	0.6240	62.40%
Skin corrosion	-	0.9262	92.62%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7833	78.33%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.7389	73.89%
skin sensitisation	-	0.7588	75.88%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	+	0.8279	82.79%
Acute Oral Toxicity (c)	I	0.5250	52.50%
Estrogen receptor binding	+	0.5609	56.09%
Androgen receptor binding	+	0.6554	65.54%
Thyroid receptor binding	+	0.5135	51.35%
Glucocorticoid receptor binding	+	0.6295	62.95%
Aromatase binding	-	0.6693	66.93%
PPAR gamma	-	0.8662	86.62%
Honey bee toxicity	-	0.8539	85.39%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9917	99.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.85%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.29%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.90%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.70%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.50%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.26%	85.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.19%	93.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.13%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.04%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.06%	93.04%
CHEMBL4040	P28482	MAP kinase ERK2	81.14%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.60%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	80.53%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 70698265
• LOTUS: LTS0080622
• wikiData: Q27138384