Velatumin

Details

• Internal ID: a06307f0-b1a3-489f-9826-904a666a365f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one
• InChI: InChI=1S/C15H20O5/c1-7-3-9(17)4-10-12(18)13-11(8(5-16)6-20-13)14(19)15(7,10)2/h6-7,9-10,14,16-17,19H,3-5H2,1-2H3/t7-,9+,10-,14+,15+/m0/s1
• InChI Key: LVMASFUXMANZSS-HTJAIIGDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 90.90 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• (4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo(f)(1)benzofuran-9-one
• (4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one
• RefChem:193896
• CHEMBL1813463
• CHEBI:69889
• Q27138233

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9859	98.59%
Caco-2	+	0.5441	54.41%
Blood Brain Barrier	+	0.6105	61.05%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6424	64.24%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.8898	88.98%
OATP1B3 inhibitior	+	0.9525	95.25%
MATE1 inhibitior	-	0.8212	82.12%
OCT2 inhibitior	-	0.9317	93.17%
BSEP inhibitior	-	0.8914	89.14%
P-glycoprotein inhibitior	-	0.9489	94.89%
P-glycoprotein substrate	-	0.7270	72.70%
CYP3A4 substrate	+	0.6078	60.78%
CYP2C9 substrate	-	0.6101	61.01%
CYP2D6 substrate	-	0.8169	81.69%
CYP3A4 inhibition	-	0.7554	75.54%
CYP2C9 inhibition	-	0.7668	76.68%
CYP2C19 inhibition	-	0.7949	79.49%
CYP2D6 inhibition	-	0.9266	92.66%
CYP1A2 inhibition	-	0.5394	53.94%
CYP2C8 inhibition	-	0.8955	89.55%
CYP inhibitory promiscuity	-	0.7281	72.81%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5821	58.21%
Eye corrosion	-	0.9938	99.38%
Eye irritation	-	0.8957	89.57%
Skin irritation	-	0.6667	66.67%
Skin corrosion	-	0.9434	94.34%
Ames mutagenesis	+	0.6446	64.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6223	62.23%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8304	83.04%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7532	75.32%
Acute Oral Toxicity (c)	III	0.5038	50.38%
Estrogen receptor binding	+	0.5494	54.94%
Androgen receptor binding	+	0.6631	66.31%
Thyroid receptor binding	-	0.4939	49.39%
Glucocorticoid receptor binding	+	0.5816	58.16%
Aromatase binding	+	0.5822	58.22%
PPAR gamma	-	0.6802	68.02%
Honey bee toxicity	-	0.8590	85.90%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9200	92.00%

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	97.60%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.15%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.23%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.04%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.88%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.54%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.58%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	83.41%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.18%	89.00%

Plants that contains it

• Pittocaulon velatum

Cross-Links

• PubChem: 53466549
• NPASS: NPC232894
• LOTUS: LTS0095845
• wikiData: Q27138233