Creolophin A

Details

• Internal ID: 070df2c5-1cd7-43d4-88b5-1853cfbac8f0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,3S,4R,6R,8S,9S,11R,12R)-8,11-dihydroxy-6,9-dimethyl-10-methylidene-5,13-dioxapentacyclo[7.4.0.01,12.03,8.04,6]tridecan-7-one
• InChI: InChI=1S/C14H16O5/c1-5-7(15)9-13(19-9)4-6-8-11(2,18-8)10(16)14(6,17)12(5,13)3/h6-9,15,17H,1,4H2,2-3H3/t6-,7+,8+,9+,11+,12+,13+,14+/m0/s1
• InChI Key: MRHBYRWFKBWHSE-FQTMVLHBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₅
• Molecular Weight: 264.27 g/mol
• Exact Mass: 264.09977361 g/mol
• Topological Polar Surface Area (TPSA): 82.60 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -0.45
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9731	97.31%
Caco-2	-	0.7712	77.12%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6441	64.41%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9419	94.19%
OATP1B3 inhibitior	+	0.9511	95.11%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9302	93.02%
BSEP inhibitior	-	0.9544	95.44%
P-glycoprotein inhibitior	-	0.9088	90.88%
P-glycoprotein substrate	-	0.8057	80.57%
CYP3A4 substrate	+	0.5825	58.25%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	-	0.7741	77.41%
CYP3A4 inhibition	-	0.6650	66.50%
CYP2C9 inhibition	-	0.8239	82.39%
CYP2C19 inhibition	-	0.7845	78.45%
CYP2D6 inhibition	-	0.9081	90.81%
CYP1A2 inhibition	-	0.7281	72.81%
CYP2C8 inhibition	-	0.8756	87.56%
CYP inhibitory promiscuity	-	0.7823	78.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5631	56.31%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.9461	94.61%
Skin irritation	-	0.5746	57.46%
Skin corrosion	-	0.8791	87.91%
Ames mutagenesis	-	0.5570	55.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7330	73.30%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.5283	52.83%
skin sensitisation	-	0.6920	69.20%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.7521	75.21%
Acute Oral Toxicity (c)	I	0.4020	40.20%
Estrogen receptor binding	+	0.7084	70.84%
Androgen receptor binding	+	0.7077	70.77%
Thyroid receptor binding	+	0.5980	59.80%
Glucocorticoid receptor binding	+	0.7611	76.11%
Aromatase binding	+	0.6321	63.21%
PPAR gamma	+	0.5227	52.27%
Honey bee toxicity	-	0.8255	82.55%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8869	88.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.97%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.61%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.37%	97.09%
CHEMBL220	P22303	Acetylcholinesterase	85.02%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	84.32%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.19%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.13%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.12%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.96%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24745895
• LOTUS: LTS0232158
• wikiData: Q77564442