Kabiramide I

Details

• Internal ID: 16efdb14-ffc2-4a1a-9ea1-c722033bf31a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: [(9R,10S,11S,13R,15S,19S,20R,21S,23E)-19-[(E,2S,3S,7R,8R,9R)-11-[formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-11-hydroxy-9,21-dimethoxy-10,13,20-trimethyl-6,8,17-trioxo-3,18,26-trioxa-7,28,29-triazatricyclo[23.2.1.12,5]nonacosa-1(27),2(29),4,23,25(28)-pentaen-15-yl] carbamate
• InChI: InChI=1S/C47H71N5O15/c1-26-19-32(66-47(48)59)21-41(56)67-39(22-38(61-9)27(2)15-16-35(54)29(4)42(62-10)28(3)17-18-52(7)25-53)31(6)37(60-8)13-12-14-40-49-34(24-64-40)46-50-33(23-65-46)44(57)51-45(58)43(63-11)30(5)36(55)20-26/h12,14,17-18,23-32,36-39,42-43,55H,13,15-16,19-22H2,1-11H3,(H2,48,59)(H,51,57,58)/b14-12+,18-17+/t26-,27-,28+,29-,30-,31+,32-,36-,37-,38-,39-,42+,43+/m0/s1
• InChI Key: IGYGGFRYWBWNTJ-IUNYHNGUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₁N₅O₁₅
• Molecular Weight: 946.10 g/mol
• Exact Mass: 945.49466657 g/mol
• Topological Polar Surface Area (TPSA): 271.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 5.13
• H-Bond Acceptor: 17
• H-Bond Donor: 3
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7104	71.04%
Caco-2	-	0.8625	86.25%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.3856	38.56%
OATP2B1 inhibitior	-	0.7177	71.77%
OATP1B1 inhibitior	+	0.8068	80.68%
OATP1B3 inhibitior	+	0.9186	91.86%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7822	78.22%
BSEP inhibitior	+	0.9873	98.73%
P-glycoprotein inhibitior	+	0.7603	76.03%
P-glycoprotein substrate	+	0.8437	84.37%
CYP3A4 substrate	+	0.7458	74.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8636	86.36%
CYP3A4 inhibition	-	0.5579	55.79%
CYP2C9 inhibition	-	0.8611	86.11%
CYP2C19 inhibition	-	0.8185	81.85%
CYP2D6 inhibition	-	0.9036	90.36%
CYP1A2 inhibition	-	0.7990	79.90%
CYP2C8 inhibition	+	0.8053	80.53%
CYP inhibitory promiscuity	-	0.9453	94.53%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5021	50.21%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.9048	90.48%
Skin irritation	-	0.7759	77.59%
Skin corrosion	-	0.9284	92.84%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7418	74.18%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6179	61.79%
skin sensitisation	-	0.8731	87.31%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8096	80.96%
Acute Oral Toxicity (c)	III	0.6188	61.88%
Estrogen receptor binding	+	0.7909	79.09%
Androgen receptor binding	+	0.7545	75.45%
Thyroid receptor binding	+	0.6410	64.10%
Glucocorticoid receptor binding	+	0.7990	79.90%
Aromatase binding	+	0.6174	61.74%
PPAR gamma	+	0.8079	80.79%
Honey bee toxicity	-	0.6097	60.97%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9113	91.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.88%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.22%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.13%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.03%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.83%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.44%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.40%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	94.63%	97.79%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	94.60%	83.10%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.22%	90.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.66%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.33%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.89%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.85%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.78%	91.07%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	90.58%	94.97%
CHEMBL261	P00915	Carbonic anhydrase I	90.51%	96.76%
CHEMBL4302	P08183	P-glycoprotein 1	90.28%	92.98%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	90.14%	95.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	88.29%	85.11%
CHEMBL340	P08684	Cytochrome P450 3A4	86.73%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.70%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.40%	86.33%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.30%	88.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.92%	97.25%
CHEMBL255	P29275	Adenosine A2b receptor	85.81%	98.59%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.27%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.17%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.19%	89.00%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	82.96%	81.58%
CHEMBL3837	P07711	Cathepsin L	82.88%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.68%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.34%	96.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.96%	92.29%
CHEMBL299	P17252	Protein kinase C alpha	80.94%	98.03%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.83%	92.88%
CHEMBL1937	Q92769	Histone deacetylase 2	80.62%	94.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.39%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16104249
• LOTUS: LTS0191802
• wikiData: Q105112862