7-Hydroxy-1,2,6,6,10,17,17-heptamethyl-19-oxahexacyclo[12.9.0.02,11.05,10.015,21.018,20]tricos-13-ene-21-carboxylic acid

Details

• Internal ID: dd09367f-f8f4-4441-a12e-a852b8c9d1c9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 7-hydroxy-1,2,6,6,10,17,17-heptamethyl-19-oxahexacyclo[12.9.0.02,11.05,10.015,21.018,20]tricos-13-ene-21-carboxylic acid
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C6C1O6)C(=O)O)C)C)(C)C)O)C)C
• SMILES (Isomeric): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C6C1O6)C(=O)O)C)C)(C)C)O)C)C
• InChI: InChI=1S/C30H46O4/c1-25(2)16-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,7)28(17,6)14-15-30(18,24(32)33)23-22(25)34-23/h8,18-23,31H,9-16H2,1-7H3,(H,32,33)
• InChI Key: QHJDXZLLOGLNFJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₄
• Molecular Weight: 470.70 g/mol
• Exact Mass: 470.33960994 g/mol
• Topological Polar Surface Area (TPSA): 70.10 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 6.22
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	-	0.5484	54.84%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7350	73.50%
OATP2B1 inhibitior	-	0.7164	71.64%
OATP1B1 inhibitior	+	0.8769	87.69%
OATP1B3 inhibitior	+	0.8958	89.58%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6071	60.71%
BSEP inhibitior	+	0.8430	84.30%
P-glycoprotein inhibitior	-	0.7921	79.21%
P-glycoprotein substrate	-	0.8215	82.15%
CYP3A4 substrate	+	0.6687	66.87%
CYP2C9 substrate	-	0.8176	81.76%
CYP2D6 substrate	-	0.8474	84.74%
CYP3A4 inhibition	-	0.7069	70.69%
CYP2C9 inhibition	-	0.7479	74.79%
CYP2C19 inhibition	-	0.7976	79.76%
CYP2D6 inhibition	-	0.9447	94.47%
CYP1A2 inhibition	-	0.6324	63.24%
CYP2C8 inhibition	-	0.5729	57.29%
CYP inhibitory promiscuity	-	0.9386	93.86%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5962	59.62%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9036	90.36%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9340	93.40%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5544	55.44%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.7101	71.01%
skin sensitisation	-	0.6826	68.26%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.5624	56.24%
Acute Oral Toxicity (c)	I	0.3778	37.78%
Estrogen receptor binding	+	0.8064	80.64%
Androgen receptor binding	+	0.7049	70.49%
Thyroid receptor binding	+	0.6461	64.61%
Glucocorticoid receptor binding	+	0.8407	84.07%
Aromatase binding	+	0.6640	66.40%
PPAR gamma	+	0.6550	65.50%
Honey bee toxicity	-	0.8769	87.69%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9923	99.23%

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	95.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.22%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.86%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.68%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.23%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	84.91%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.91%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.08%	97.09%
CHEMBL5028	O14672	ADAM10	80.68%	97.50%

Plants that contains it

• Lantana camara

Cross-Links

• PubChem: 76379874
• LOTUS: LTS0188671
• wikiData: Q105220956