6,7,16-Trihydroxy-1,2,5,8,8,15,20,20-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-18,23-dione

Details

• Internal ID: 7a37977d-b1ed-449e-917b-e7bb2078b22b
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: 6,7,16-trihydroxy-1,2,5,8,8,15,20,20-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-18,23-dione
• InChI: InChI=1S/C30H46O6/c1-25(2)15-17-16-9-10-18-29(7)19(26(3,4)36-22(33)14-20(29)31)13-21(32)30(18,8)28(16,6)12-11-27(17,5)24(35)23(25)34/h9,17-20,23-24,31,34-35H,10-15H2,1-8H3
• InChI Key: ZVUUAYBFJWOFDU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₆
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.32943918 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 4.20
• H-Bond Acceptor: 6
• 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	+	0.9712	97.12%
Caco-2	-	0.6294	62.94%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7794	77.94%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8791	87.91%
OATP1B3 inhibitior	+	0.7987	79.87%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5571	55.71%
BSEP inhibitior	+	0.8222	82.22%
P-glycoprotein inhibitior	-	0.5417	54.17%
P-glycoprotein substrate	-	0.7272	72.72%
CYP3A4 substrate	+	0.6762	67.62%
CYP2C9 substrate	-	0.8176	81.76%
CYP2D6 substrate	-	0.8476	84.76%
CYP3A4 inhibition	-	0.6293	62.93%
CYP2C9 inhibition	-	0.7692	76.92%
CYP2C19 inhibition	-	0.7709	77.09%
CYP2D6 inhibition	-	0.9525	95.25%
CYP1A2 inhibition	-	0.7367	73.67%
CYP2C8 inhibition	-	0.5800	58.00%
CYP inhibitory promiscuity	-	0.9805	98.05%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5978	59.78%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9327	93.27%
Skin irritation	+	0.5516	55.16%
Skin corrosion	-	0.9241	92.41%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4911	49.11%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.7470	74.70%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.6659	66.59%
Acute Oral Toxicity (c)	III	0.3455	34.55%
Estrogen receptor binding	+	0.6605	66.05%
Androgen receptor binding	+	0.7376	73.76%
Thyroid receptor binding	+	0.6391	63.91%
Glucocorticoid receptor binding	+	0.7990	79.90%
Aromatase binding	+	0.7167	71.67%
PPAR gamma	+	0.5919	59.19%
Honey bee toxicity	-	0.8698	86.98%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9935	99.35%

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	95.21%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.83%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.39%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.18%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	89.53%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.26%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.44%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.19%	94.00%
CHEMBL4208	P20618	Proteasome component C5	82.06%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.26%	100.00%

Plants that contains it

• Christiana africana

Cross-Links

• PubChem: 162978215
• LOTUS: LTS0248863
• wikiData: Q105384673