Heronamide A

Details

• Internal ID: e9f888c2-4da9-4177-9ef7-957d30447a59
• Taxonomy: Organoheterocyclic compounds > Pyrrolizidines > Pyrrolizidinones
• IUPAC Name: (1S,2E,4R,7R,8S,9S,10E,12Z,14S,17R,19S,20R)-7,8,19-trihydroxy-2,10-dimethyl-17-[(2E,4E)-octa-2,4-dienyl]-16-azatetracyclo[12.6.0.04,9.016,20]icosa-2,5,10,12-tetraen-15-one
• SMILES (Canonical): CCCC=CC=CCC1CC(C2N1C(=O)C3C2C(=CC4C=CC(C(C4C(=CC=C3)C)O)O)C)O
• SMILES (Isomeric): CCC/C=C/C=C/C[C@@H]1C[C@@H]([C@@H]2N1C(=O)[C@@H]/3[C@H]2/C(=C/[C@H]4C=C[C@H]([C@H]([C@@H]4/C(=C/C=C3)/C)O)O)/C)O
• InChI: InChI=1S/C29H39NO4/c1-4-5-6-7-8-9-12-21-17-24(32)27-26-19(3)16-20-14-15-23(31)28(33)25(20)18(2)11-10-13-22(26)29(34)30(21)27/h6-11,13-16,20-28,31-33H,4-5,12,17H2,1-3H3/b7-6+,9-8+,13-10-,18-11+,19-16+/t20-,21-,22+,23-,24+,25-,26-,27+,28-/m1/s1
• InChI Key: APYNVIXJDXCVNV-RAAOCQATSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₉NO₄
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.28790873 g/mol
• Topological Polar Surface Area (TPSA): 81.00 Ų
• XlogP: 3.40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.37%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.15%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.16%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.28%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.56%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.39%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.33%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.59%	93.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.43%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.35%	99.23%
CHEMBL1978	P11511	Cytochrome P450 19A1	82.76%	91.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.59%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	81.71%	94.73%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.20%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132531201
• LOTUS: LTS0208799
• wikiData: Q75066799