11,12-Epoxy-12beta-hydroxy-1-tremulen-5-one

Details

• Internal ID: 87bee9c0-04d7-477c-ab8c-14c57778e5de
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (3S,3aR,6S,6aR)-3-hydroxy-6,8,8-trimethyl-1,3,3a,4,6,6a,7,9-octahydroazuleno[4,5-c]furan-5-one
• SMILES (Canonical): CC1C2CC(CC2=C3COC(C3CC1=O)O)(C)C
• SMILES (Isomeric): C[C@H]1[C@H]2CC(CC2=C3CO[C@@H]([C@@H]3CC1=O)O)(C)C
• InChI: InChI=1S/C15H22O3/c1-8-10-5-15(2,3)6-11(10)12-7-18-14(17)9(12)4-13(8)16/h8-10,14,17H,4-7H2,1-3H3/t8-,9+,10+,14-/m0/s1
• InChI Key: CRJFCBSBKFWULV-KSQLKPTDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.7234	72.34%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7785	77.85%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.8897	88.97%
OATP1B3 inhibitior	+	0.9631	96.31%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9223	92.23%
P-glycoprotein inhibitior	-	0.8420	84.20%
P-glycoprotein substrate	-	0.7827	78.27%
CYP3A4 substrate	+	0.5869	58.69%
CYP2C9 substrate	-	0.7938	79.38%
CYP2D6 substrate	-	0.8258	82.58%
CYP3A4 inhibition	-	0.8006	80.06%
CYP2C9 inhibition	-	0.7537	75.37%
CYP2C19 inhibition	-	0.7777	77.77%
CYP2D6 inhibition	-	0.9423	94.23%
CYP1A2 inhibition	-	0.6113	61.13%
CYP2C8 inhibition	-	0.9320	93.20%
CYP inhibitory promiscuity	-	0.8886	88.86%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5481	54.81%
Eye corrosion	-	0.9794	97.94%
Eye irritation	-	0.5899	58.99%
Skin irritation	-	0.6156	61.56%
Skin corrosion	-	0.9345	93.45%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5447	54.47%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.6941	69.41%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7170	71.70%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5494	54.94%
Acute Oral Toxicity (c)	III	0.5259	52.59%
Estrogen receptor binding	-	0.6718	67.18%
Androgen receptor binding	-	0.5397	53.97%
Thyroid receptor binding	-	0.5237	52.37%
Glucocorticoid receptor binding	-	0.5879	58.79%
Aromatase binding	-	0.8762	87.62%
PPAR gamma	-	0.7673	76.73%
Honey bee toxicity	-	0.8714	87.14%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9886	98.86%

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	94.90%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.31%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.13%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.36%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.59%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.35%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.18%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	86.79%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.69%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.86%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	83.55%	90.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.65%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.57%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.91%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587318
• LOTUS: LTS0054719
• wikiData: Q77563072