Cladophyllol

Details

• Internal ID: 17941423-5c82-4c65-8b90-99886e45a7f9
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (3R,3aR,4R,6S,6aS,7S)-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9-octahydro-1H-azuleno[4,5-c]furan-3,4,7-triol
• SMILES (Canonical): CC1CC(C2C(OCC2=C3C1C(C(C3)(C)C)O)O)O
• SMILES (Isomeric): C[C@H]1C[C@H]([C@@H]2[C@@H](OCC2=C3[C@H]1[C@@H](C(C3)(C)C)O)O)O
• InChI: InChI=1S/C15H24O4/c1-7-4-10(16)12-9(6-19-14(12)18)8-5-15(2,3)13(17)11(7)8/h7,10-14,16-18H,4-6H2,1-3H3/t7-,10+,11-,12+,13-,14+/m0/s1
• InChI Key: SNMKDJCTWGUKRU-OIMJEQPZSA-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): 69.90 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 1.06
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9649	96.49%
Caco-2	-	0.5844	58.44%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5742	57.42%
OATP2B1 inhibitior	-	0.8471	84.71%
OATP1B1 inhibitior	+	0.9266	92.66%
OATP1B3 inhibitior	+	0.9546	95.46%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9439	94.39%
P-glycoprotein inhibitior	-	0.8777	87.77%
P-glycoprotein substrate	-	0.7791	77.91%
CYP3A4 substrate	+	0.5403	54.03%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	-	0.7812	78.12%
CYP3A4 inhibition	-	0.9048	90.48%
CYP2C9 inhibition	-	0.7671	76.71%
CYP2C19 inhibition	-	0.8250	82.50%
CYP2D6 inhibition	-	0.9326	93.26%
CYP1A2 inhibition	-	0.7364	73.64%
CYP2C8 inhibition	-	0.9036	90.36%
CYP inhibitory promiscuity	-	0.8634	86.34%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5004	50.04%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.7611	76.11%
Skin irritation	-	0.6649	66.49%
Skin corrosion	-	0.9382	93.82%
Ames mutagenesis	+	0.5463	54.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8037	80.37%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7614	76.14%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5789	57.89%
Acute Oral Toxicity (c)	III	0.4468	44.68%
Estrogen receptor binding	-	0.5706	57.06%
Androgen receptor binding	-	0.5101	51.01%
Thyroid receptor binding	+	0.6160	61.60%
Glucocorticoid receptor binding	-	0.6288	62.88%
Aromatase binding	-	0.6398	63.98%
PPAR gamma	-	0.6258	62.58%
Honey bee toxicity	-	0.8812	88.12%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9508	95.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.91%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.78%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.44%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.51%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	81.66%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.02%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.04%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588409
• LOTUS: LTS0268305
• wikiData: Q105256562