Sorbicillamine D

Details

• Internal ID: 0a3e8e57-2ea4-49a4-a151-684a917fe2b7
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Quinonimines > M-quinonimines
• IUPAC Name: (4S,4aR,5aS,9Z,9aR,9bR)-4,4a,8-trihydroxy-2,9-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-3-imino-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-1,6-dione
• InChI: InChI=1S/C28H33NO8/c1-7-9-11-13-16(30)18-20(32)15(3)23(33)26(5)21(18)25(4)24(34)19(17(31)14-12-10-8-2)22(29)27(6,35)28(25,36)37-26/h7-14,21,29-32,35-36H,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16+,19-17?,29-22?/t21-,25-,26+,27+,28-/m1/s1
• InChI Key: KLXXKWOLJFCOEV-UOMCFBQTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₃NO₈
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.22061701 g/mol
• Topological Polar Surface Area (TPSA): 168.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 9
• H-Bond Donor: 6
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8505	85.05%
Caco-2	-	0.7407	74.07%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4626	46.26%
OATP2B1 inhibitior	+	0.5783	57.83%
OATP1B1 inhibitior	+	0.8618	86.18%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8111	81.11%
P-glycoprotein inhibitior	+	0.6473	64.73%
P-glycoprotein substrate	-	0.6623	66.23%
CYP3A4 substrate	+	0.6270	62.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8850	88.50%
CYP3A4 inhibition	-	0.8769	87.69%
CYP2C9 inhibition	-	0.8484	84.84%
CYP2C19 inhibition	-	0.8181	81.81%
CYP2D6 inhibition	-	0.8881	88.81%
CYP1A2 inhibition	-	0.7213	72.13%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.5958	59.58%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8543	85.43%
Carcinogenicity (trinary)	Non-required	0.4163	41.63%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.8519	85.19%
Skin irritation	-	0.7013	70.13%
Skin corrosion	-	0.9218	92.18%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4575	45.75%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5678	56.78%
skin sensitisation	-	0.7666	76.66%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5926	59.26%
Acute Oral Toxicity (c)	III	0.5200	52.00%
Estrogen receptor binding	+	0.7279	72.79%
Androgen receptor binding	+	0.7507	75.07%
Thyroid receptor binding	+	0.6455	64.55%
Glucocorticoid receptor binding	+	0.6430	64.30%
Aromatase binding	+	0.6141	61.41%
PPAR gamma	+	0.6910	69.10%
Honey bee toxicity	-	0.7718	77.18%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9210	92.10%

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	97.68%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.49%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.32%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.50%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.98%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.77%	99.23%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	86.02%	85.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.71%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.30%	91.71%
CHEMBL2581	P07339	Cathepsin D	83.24%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	82.15%	94.73%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	80.75%	97.88%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.14%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586608
• LOTUS: LTS0132384
• wikiData: Q77510179