Arthrobotrisin A

Details

• Internal ID: e168b2f4-8421-4b56-a9fa-8a53ebeff182
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,2S,5R,6S)-1-[(1S,2E,5R,6E)-1,5-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
• InChI: InChI=1S/C22H34O6/c1-13(2)6-5-7-14(3)8-17(24)9-15(4)10-18(25)22-19(26)11-16(12-23)20(27)21(22)28-22/h6,8,10-11,17-21,23-27H,5,7,9,12H2,1-4H3/b14-8+,15-10+/t17-,18-,19-,20+,21-,22+/m0/s1
• InChI Key: GIACKNPQRFVICY-XMCVGHNMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₆
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.23553880 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.53
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 9

Synonyms

• CHEBI:68118
• Q27136610

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9122	91.22%
Caco-2	-	0.6914	69.14%
Blood Brain Barrier	+	0.7385	73.85%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5061	50.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8563	85.63%
OATP1B3 inhibitior	+	0.9320	93.20%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.5383	53.83%
BSEP inhibitior	-	0.5466	54.66%
P-glycoprotein inhibitior	-	0.6984	69.84%
P-glycoprotein substrate	-	0.5991	59.91%
CYP3A4 substrate	+	0.5729	57.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7186	71.86%
CYP3A4 inhibition	-	0.7932	79.32%
CYP2C9 inhibition	-	0.6943	69.43%
CYP2C19 inhibition	-	0.8194	81.94%
CYP2D6 inhibition	-	0.9223	92.23%
CYP1A2 inhibition	-	0.8431	84.31%
CYP2C8 inhibition	-	0.7456	74.56%
CYP inhibitory promiscuity	-	0.9134	91.34%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6828	68.28%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9642	96.42%
Skin irritation	-	0.6676	66.76%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5006	50.06%
skin sensitisation	-	0.7459	74.59%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6548	65.48%
Acute Oral Toxicity (c)	III	0.6003	60.03%
Estrogen receptor binding	+	0.6988	69.88%
Androgen receptor binding	+	0.5237	52.37%
Thyroid receptor binding	+	0.5870	58.70%
Glucocorticoid receptor binding	+	0.7455	74.55%
Aromatase binding	+	0.6968	69.68%
PPAR gamma	+	0.7373	73.73%
Honey bee toxicity	-	0.7659	76.59%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.7289	72.89%

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	96.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.30%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.83%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.91%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.34%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.72%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.26%	93.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.04%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.19%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53360481
• LOTUS: LTS0255290
• wikiData: Q27136610