Dichomilludol

Details

• Internal ID: d6324b27-e2af-43c8-aa49-8f955af4064d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2S,4S,6R,7S)-4-(hydroxymethyl)-1,4-dimethylspiro[10-oxatricyclo[6.2.1.02,6]undecane-11,1'-cyclopropane]-7,8-diol
• SMILES (Canonical): CC1(CC2C(C1)C3(C4(CC4)C(C2O)(CO3)O)C)CO
• SMILES (Isomeric): C[C@@]1(C[C@@H]2[C@H](C1)C3(C4(CC4)C([C@H]2O)(CO3)O)C)CO
• InChI: InChI=1S/C15H24O4/c1-12(7-16)5-9-10(6-12)13(2)14(3-4-14)15(18,8-19-13)11(9)17/h9-11,16-18H,3-8H2,1-2H3/t9-,10+,11+,12+,13?,15?/m1/s1
• InChI Key: LLODLTCNLJCCFG-VUASJGBDSA-N
• Popularity: 0 references 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: 0.00
• Atomic LogP (AlogP): 0.69
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9170	91.70%
Caco-2	+	0.6423	64.23%
Blood Brain Barrier	+	0.6385	63.85%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4861	48.61%
OATP2B1 inhibitior	-	0.8515	85.15%
OATP1B1 inhibitior	+	0.9415	94.15%
OATP1B3 inhibitior	+	0.9619	96.19%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7817	78.17%
BSEP inhibitior	-	0.7635	76.35%
P-glycoprotein inhibitior	-	0.9481	94.81%
P-glycoprotein substrate	-	0.7217	72.17%
CYP3A4 substrate	+	0.5640	56.40%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7723	77.23%
CYP3A4 inhibition	-	0.8451	84.51%
CYP2C9 inhibition	-	0.7885	78.85%
CYP2C19 inhibition	-	0.7657	76.57%
CYP2D6 inhibition	-	0.9469	94.69%
CYP1A2 inhibition	-	0.7940	79.40%
CYP2C8 inhibition	-	0.8643	86.43%
CYP inhibitory promiscuity	-	0.9620	96.20%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5947	59.47%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8267	82.67%
Skin irritation	-	0.7106	71.06%
Skin corrosion	-	0.9423	94.23%
Ames mutagenesis	-	0.6778	67.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5640	56.40%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5992	59.92%
skin sensitisation	-	0.8679	86.79%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5873	58.73%
Acute Oral Toxicity (c)	III	0.3874	38.74%
Estrogen receptor binding	+	0.6479	64.79%
Androgen receptor binding	+	0.6750	67.50%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6400	64.00%
Aromatase binding	-	0.4833	48.33%
PPAR gamma	-	0.7706	77.06%
Honey bee toxicity	-	0.8644	86.44%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.7433	74.33%

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	96.21%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.47%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.05%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	88.96%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.72%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.28%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.43%	96.90%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.58%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583371
• LOTUS: LTS0163641
• wikiData: Q75059710