2-[[2-[[[2-[(18S,25S,32S,35S)-35-[(2S)-butan-2-yl]-16,23,30,33-tetrahydroxy-18-(2-hydroxy-2-iminoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl]-1,3-thiazol-4-yl]-hydroxymethylidene]amino]-1-hydroxyprop-2-enylidene]amino]prop-2-enoic acid

Details

• Internal ID: 3e57c7d0-17db-4378-a71d-cd50ba71ddf3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 2-[[2-[[[2-[(18S,25S,32S,35S)-35-[(2S)-butan-2-yl]-16,23,30,33-tetrahydroxy-18-(2-hydroxy-2-iminoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,16,19(41),21,23,26(40),28,30,33,36(39)-heptadecaen-8-yl]-1,3-thiazol-4-yl]-hydroxymethylidene]amino]-1-hydroxyprop-2-enylidene]amino]prop-2-enoic acid
• SMILES (Canonical): CCC(C)C1C2=NC(=CS2)C3=NC(=CS3)C4=C(C=CC(=N4)C5=NC(=CS5)C(=NC(=C)C(=NC(=C)C(=O)O)O)O)C6=NC(=CS6)C(=NC(C7=NC(=C(S7)C)C(=NC(C8=NC(=CS8)C(=NC(C(=N1)O)CC9=CC=C(C=C9)O)O)C(C1=CC=CC=C1)O)O)CC(=N)O)O
• SMILES (Isomeric): CC[C@H](C)[C@H]1C2=NC(=CS2)C3=NC(=CS3)C4=C(C=CC(=N4)C5=NC(=CS5)C(=NC(=C)C(=NC(=C)C(=O)O)O)O)C6=NC(=CS6)C(=N[C@H](C7=NC(=C(S7)C)C(=N[C@H](C8=NC(=CS8)C(=N[C@H](C(=N1)O)CC9=CC=C(C=C9)O)O)[C@@H](C1=CC=CC=C1)O)O)CC(=N)O)O
• InChI: InChI=1S/C59H52N14O11S6/c1-6-25(2)42-57-70-40(24-89-57)55-66-36(20-86-55)44-32(16-17-33(63-44)54-68-37(22-87-54)49(79)61-26(3)47(77)62-27(4)59(83)84)53-67-38(21-85-53)51(81)65-35(19-41(60)75)56-73-43(28(5)90-56)52(82)72-45(46(76)30-10-8-7-9-11-30)58-69-39(23-88-58)50(80)64-34(48(78)71-42)18-29-12-14-31(74)15-13-29/h7-17,20-25,34-35,42,45-46,74,76H,3-4,6,18-19H2,1-2,5H3,(H2,60,75)(H,61,79)(H,62,77)(H,64,80)(H,65,81)(H,71,78)(H,72,82)(H,83,84)/t25-,34-,35-,42-,45-,46+/m0/s1
• InChI Key: HYFKNYXPZWNEHM-BKLBWZGISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₅₂N₁₄O₁₁S₆
• Molecular Weight: 1325.50 g/mol
• Exact Mass: 1324.22642557 g/mol
• Topological Polar Surface Area (TPSA): 577.00 Ų
• XlogP: 9.10
• Atomic LogP (AlogP): 12.60
• H-Bond Acceptor: 23
• H-Bond Donor: 11
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9332	93.32%
Caco-2	-	0.8557	85.57%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5661	56.61%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.8020	80.20%
OATP1B3 inhibitior	+	0.9273	92.73%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9111	91.11%
BSEP inhibitior	+	0.9342	93.42%
P-glycoprotein inhibitior	+	0.7436	74.36%
P-glycoprotein substrate	+	0.8009	80.09%
CYP3A4 substrate	+	0.7372	73.72%
CYP2C9 substrate	-	0.6052	60.52%
CYP2D6 substrate	-	0.8631	86.31%
CYP3A4 inhibition	-	0.7366	73.66%
CYP2C9 inhibition	-	0.5502	55.02%
CYP2C19 inhibition	-	0.5176	51.76%
CYP2D6 inhibition	-	0.9051	90.51%
CYP1A2 inhibition	-	0.6581	65.81%
CYP2C8 inhibition	+	0.8763	87.63%
CYP inhibitory promiscuity	+	0.6136	61.36%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5651	56.51%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.8966	89.66%
Skin irritation	-	0.7767	77.67%
Skin corrosion	-	0.9245	92.45%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7516	75.16%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8142	81.42%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7754	77.54%
Acute Oral Toxicity (c)	III	0.5869	58.69%
Estrogen receptor binding	+	0.6440	64.40%
Androgen receptor binding	+	0.7804	78.04%
Thyroid receptor binding	+	0.7360	73.60%
Glucocorticoid receptor binding	+	0.7823	78.23%
Aromatase binding	+	0.7369	73.69%
PPAR gamma	+	0.7945	79.45%
Honey bee toxicity	-	0.6353	63.53%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9791	97.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.49%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.14%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.91%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	96.09%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.44%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	92.90%	90.17%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	91.53%	96.09%
CHEMBL4447	Q9Y337	Kallikrein 5	91.46%	87.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.44%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.12%	94.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.25%	93.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.10%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	89.61%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.57%	93.56%
CHEMBL3524	P56524	Histone deacetylase 4	88.75%	92.97%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.56%	94.08%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.17%	93.03%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.85%	97.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.38%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.22%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.10%	90.71%
CHEMBL2535	P11166	Glucose transporter	83.82%	98.75%
CHEMBL1811	P34995	Prostanoid EP1 receptor	83.44%	95.71%
CHEMBL268	P43235	Cathepsin K	83.21%	96.85%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.95%	90.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.47%	95.89%
CHEMBL230	P35354	Cyclooxygenase-2	82.41%	89.63%
CHEMBL240	Q12809	HERG	82.07%	89.76%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.94%	99.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.57%	96.90%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.30%	96.67%

Plants that contains it

• Hemerocallis fulva

Cross-Links

• PubChem: 101463539
• LOTUS: LTS0252227
• wikiData: Q105298350