hymenopsin B

Details

• Internal ID: 034849dc-b031-4c70-a504-9640dab2316b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,3R,5S,7R,9R,10R,15R,16R,20R)-10-hydroxy-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.03,5.03,10.07,9.015,20]icos-12-en-6-one
• SMILES (Canonical): CC1(CCCC2(C1CC=C3C2CC45C(O4)C(=O)C6(C(C5(C3)O)O6)CO)C)CO
• SMILES (Isomeric): C[C@]1(CCC[C@]2([C@H]1CC=C3[C@@H]2C[C@]45[C@H](O4)C(=O)[C@]6([C@@H]([C@@]5(C3)O)O6)CO)C)CO
• InChI: InChI=1S/C22H30O6/c1-18(10-23)6-3-7-19(2)13-9-22-16(27-22)15(25)20(11-24)17(28-20)21(22,26)8-12(13)4-5-14(18)19/h4,13-14,16-17,23-24,26H,3,5-11H2,1-2H3/t13-,14-,16+,17-,18-,19+,20-,21+,22+/m0/s1
• InChI Key: KBWXJBCGMHNWPD-KPXXVMRZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₆
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.20423867 g/mol
• Topological Polar Surface Area (TPSA): 103.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.11
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEMBL1084923

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9727	97.27%
Caco-2	+	0.5107	51.07%
Blood Brain Barrier	+	0.6635	66.35%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7517	75.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8388	83.88%
OATP1B3 inhibitior	+	0.9367	93.67%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5645	56.45%
BSEP inhibitior	+	0.5786	57.86%
P-glycoprotein inhibitior	-	0.8503	85.03%
P-glycoprotein substrate	-	0.7052	70.52%
CYP3A4 substrate	+	0.6464	64.64%
CYP2C9 substrate	-	0.7917	79.17%
CYP2D6 substrate	-	0.8198	81.98%
CYP3A4 inhibition	-	0.8274	82.74%
CYP2C9 inhibition	-	0.8411	84.11%
CYP2C19 inhibition	-	0.8557	85.57%
CYP2D6 inhibition	-	0.9277	92.77%
CYP1A2 inhibition	-	0.8454	84.54%
CYP2C8 inhibition	-	0.6631	66.31%
CYP inhibitory promiscuity	-	0.9545	95.45%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5188	51.88%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9634	96.34%
Skin irritation	-	0.5975	59.75%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5723	57.23%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5708	57.08%
skin sensitisation	-	0.8561	85.61%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.5672	56.72%
Acute Oral Toxicity (c)	III	0.5386	53.86%
Estrogen receptor binding	+	0.8402	84.02%
Androgen receptor binding	+	0.7387	73.87%
Thyroid receptor binding	+	0.7176	71.76%
Glucocorticoid receptor binding	+	0.8214	82.14%
Aromatase binding	+	0.6850	68.50%
PPAR gamma	+	0.5653	56.53%
Honey bee toxicity	-	0.8437	84.37%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9321	93.21%

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	97.01%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.96%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.47%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.21%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.69%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.61%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.13%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.66%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.55%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	81.66%	94.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.79%	95.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.06%	93.04%

Plants that contains it

• Vaccinium arctostaphylos

Cross-Links

• PubChem: 45378681
• LOTUS: LTS0236973
• wikiData: Q105023680