Dehydrograviphane

Details

• Internal ID: d66b5c30-5ead-411d-b501-76e4a43faa0b
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: (13E)-tricyclo[20.2.2.02,7]hexacosa-1(24),2(7),3,5,13,22,25-heptaene-3,5,24,25-tetrol
• InChI: InChI=1S/C26H34O4/c27-21-17-20-14-12-10-8-6-4-2-1-3-5-7-9-11-13-19-15-22(28)26(23(29)16-19)25(20)24(30)18-21/h2,4,15-18,27-30H,1,3,5-14H2/b4-2+
• InChI Key: HOVAOLZRJGYNIZ-DUXPYHPUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₄
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.24570956 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 8.10
• Atomic LogP (AlogP): 6.73
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

• (13E)-tricyclo(20.2.2.02,7)hexacosa-1(24),2(7),3,5,13,22,25-heptaene-3,5,24,25-tetrol
• (13E)-tricyclo[20.2.2.02,7]hexacosa-1(24),2(7),3,5,13,22,25-heptaene-3,5,24,25-tetrol
• RefChem:131513
• 932025-37-1
• CHEMBL221395

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9544	95.44%
Caco-2	-	0.8317	83.17%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7374	73.74%
OATP2B1 inhibitior	-	0.5620	56.20%
OATP1B1 inhibitior	+	0.9046	90.46%
OATP1B3 inhibitior	+	0.9613	96.13%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7588	75.88%
BSEP inhibitior	+	0.8651	86.51%
P-glycoprotein inhibitior	+	0.6994	69.94%
P-glycoprotein substrate	-	0.9424	94.24%
CYP3A4 substrate	-	0.5734	57.34%
CYP2C9 substrate	-	0.6301	63.01%
CYP2D6 substrate	+	0.3805	38.05%
CYP3A4 inhibition	+	0.7462	74.62%
CYP2C9 inhibition	+	0.7364	73.64%
CYP2C19 inhibition	+	0.6484	64.84%
CYP2D6 inhibition	-	0.8167	81.67%
CYP1A2 inhibition	+	0.8697	86.97%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.6924	69.24%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7734	77.34%
Carcinogenicity (trinary)	Non-required	0.6176	61.76%
Eye corrosion	-	0.9718	97.18%
Eye irritation	+	0.7105	71.05%
Skin irritation	-	0.5248	52.48%
Skin corrosion	-	0.8929	89.29%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8772	87.72%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.5900	59.00%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6402	64.02%
Acute Oral Toxicity (c)	III	0.7526	75.26%
Estrogen receptor binding	+	0.8951	89.51%
Androgen receptor binding	+	0.7474	74.74%
Thyroid receptor binding	+	0.6651	66.51%
Glucocorticoid receptor binding	+	0.7228	72.28%
Aromatase binding	+	0.6501	65.01%
PPAR gamma	+	0.9236	92.36%
Honey bee toxicity	-	0.9150	91.50%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9905	99.05%

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	98.40%	91.11%
CHEMBL1929	P47989	Xanthine dehydrogenase	91.67%	96.12%
CHEMBL2581	P07339	Cathepsin D	90.73%	98.95%
CHEMBL4208	P20618	Proteasome component C5	89.00%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.68%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	87.05%	91.49%
CHEMBL217	P14416	Dopamine D2 receptor	87.01%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.97%	95.56%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	80.62%	91.79%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.37%	85.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.10%	99.15%

Plants that contains it

• Grevillea robusta

Cross-Links

• PubChem: 44419738
• NPASS: NPC470760
• ChEMBL: CHEMBL221395
• LOTUS: LTS0256789
• wikiData: Q105031554