Surangin B

Details

• Internal ID: fa18997c-4372-42b1-97e2-c0080113b93a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxochromen-4-yl]propyl acetate
• SMILES (Canonical): CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)OC(=O)C)O)CC=C(C)CCC=C(C)C)O
• SMILES (Isomeric): CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)OC(=O)C)O)C/C=C(\C)/CCC=C(C)C)O
• InChI: InChI=1S/C29H38O7/c1-8-18(6)26(32)25-28(34)20(14-13-17(5)12-10-11-16(3)4)27(33)24-21(15-23(31)36-29(24)25)22(9-2)35-19(7)30/h11,13,15,18,22,33-34H,8-10,12,14H2,1-7H3/b17-13+
• InChI Key: UTENTZJIWUVVPY-GHRIWEEISA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₈O₇
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.26175355 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 6.68
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

• 28319-38-2
• 1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxochromen-4-yl]propyl acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9772	97.72%
Caco-2	-	0.6925	69.25%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7431	74.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7826	78.26%
OATP1B3 inhibitior	+	0.7900	79.00%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9155	91.55%
P-glycoprotein inhibitior	+	0.7710	77.10%
P-glycoprotein substrate	-	0.6045	60.45%
CYP3A4 substrate	+	0.6195	61.95%
CYP2C9 substrate	+	0.8580	85.80%
CYP2D6 substrate	-	0.8719	87.19%
CYP3A4 inhibition	+	0.6115	61.15%
CYP2C9 inhibition	-	0.6434	64.34%
CYP2C19 inhibition	+	0.6538	65.38%
CYP2D6 inhibition	-	0.8314	83.14%
CYP1A2 inhibition	+	0.6450	64.50%
CYP2C8 inhibition	+	0.5254	52.54%
CYP inhibitory promiscuity	-	0.5113	51.13%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7724	77.24%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9116	91.16%
Skin irritation	-	0.7896	78.96%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6835	68.35%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5059	50.59%
skin sensitisation	-	0.8009	80.09%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8050	80.50%
Acute Oral Toxicity (c)	III	0.4161	41.61%
Estrogen receptor binding	+	0.8284	82.84%
Androgen receptor binding	+	0.7355	73.55%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.8383	83.83%
Aromatase binding	+	0.6526	65.26%
PPAR gamma	+	0.7057	70.57%
Honey bee toxicity	-	0.7460	74.60%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	98.73%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.57%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.02%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	97.96%	97.21%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.50%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	96.11%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.48%	92.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.88%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.00%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.90%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.46%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.16%	89.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	86.25%	92.68%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.38%	93.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.16%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.62%	86.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.59%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.42%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.05%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.66%	96.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.38%	83.57%
CHEMBL4040	P28482	MAP kinase ERK2	80.99%	83.82%

Plants that contains it

• Mammea suriga

Cross-Links

• PubChem: 5321564
• LOTUS: LTS0242957
• wikiData: Q105278729