Isobharangin

Details

• Internal ID: 98934632-972c-4895-bdc2-f096d995530b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2R,4aS)-2,5-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,4-dihydrophenanthrene-3,6-dione
• InChI: InChI=1S/C20H24O4/c1-10(2)12-8-11-6-7-14-19(3,4)18(24)13(21)9-20(14,5)15(11)17(23)16(12)22/h6-8,10,18,23-24H,9H2,1-5H3/t18-,20-/m0/s1
• InChI Key: SJWCDFURBYTOML-ICSRJNTNSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₄
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.16745924 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL1807755

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.6509	65.09%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8321	83.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9034	90.34%
OATP1B3 inhibitior	+	0.8971	89.71%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.5855	58.55%
P-glycoprotein inhibitior	-	0.8678	86.78%
P-glycoprotein substrate	-	0.7110	71.10%
CYP3A4 substrate	+	0.5916	59.16%
CYP2C9 substrate	-	0.7636	76.36%
CYP2D6 substrate	-	0.8677	86.77%
CYP3A4 inhibition	-	0.7447	74.47%
CYP2C9 inhibition	-	0.8623	86.23%
CYP2C19 inhibition	-	0.8916	89.16%
CYP2D6 inhibition	-	0.8996	89.96%
CYP1A2 inhibition	-	0.8544	85.44%
CYP2C8 inhibition	-	0.8960	89.60%
CYP inhibitory promiscuity	-	0.7626	76.26%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Non-required	0.5437	54.37%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.8602	86.02%
Skin irritation	-	0.5990	59.90%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6863	68.63%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.5409	54.09%
skin sensitisation	+	0.5235	52.35%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6017	60.17%
Acute Oral Toxicity (c)	III	0.6654	66.54%
Estrogen receptor binding	+	0.7196	71.96%
Androgen receptor binding	-	0.4810	48.10%
Thyroid receptor binding	+	0.6035	60.35%
Glucocorticoid receptor binding	+	0.6113	61.13%
Aromatase binding	+	0.7548	75.48%
PPAR gamma	+	0.7636	76.36%
Honey bee toxicity	-	0.7835	78.35%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9786	97.86%

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	95.81%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.65%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.73%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.21%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.59%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.78%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.60%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.23%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.09%	96.61%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.00%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	83.65%	94.75%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.24%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.92%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.58%	91.19%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.50%	96.77%

Plants that contains it

• Premna herbacea

Cross-Links

• PubChem: 56659753
• LOTUS: LTS0111645
• wikiData: Q105254585