Details of the Drug

General Information of Drug (ID: DM1LWMU)

• Drug Name: nahuoic acid A
• Synonyms: nahuoic acid A; GTPL7022; (2E)-3-[(1R,2R,4aR,5R,7R,8R,8aS)-5,7-dihydroxy-3,4a,8-trimethyl-2-[(2E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylprop-2-enoic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 522.7
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 6
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C30H50O7
  IUPAC Name: (E)-3-[(1R,2R,4aR,5R,7R,8R,8aS)-5,7-dihydroxy-3,4a,8-trimethyl-2-[(E,5S,7R,8S,9S)-5,7,9-trihydroxy-8,10-dimethylundec-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-2-methylprop-2-enoic acid
  Canonical SMILES: C[C@H]1[C@@H](C[C@H]([C@@]2([C@H]1[C@H]([C@@H](C(=C2)C)/C(=C/C[C@@H](C[C@H]([C@H](C)[C@H](C(C)C)O)O)O)/C)/C=C(\\C)/C(=O)O)C)O)O
  InChI: InChI=1S/C30H50O7/c1-15(2)28(35)20(7)23(32)12-21(31)10-9-16(3)26-18(5)14-30(8)25(34)13-24(33)19(6)27(30)22(26)11-17(4)29(36)37/h9,11,14-15,19-28,31-35H,10,12-13H2,1-8H3,(H,36,37)/b16-9+,17-11+/t19-,20-,21-,22-,23+,24+,25+,26+,27+,28-,30+/m0/s1
  InChIKey: ZNAYXHSDZPSFLO-UWXUHECCSA-N
• Cross-matching ID:
  PubChem CID: 71521340
  ChEBI ID: CHEMBL3318284
  TTD ID: D0I4DG
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
SET domain containing 8 (KMT5A)	TTGC95K	KMT5A_HUMAN	Inhibitor	[1]

References

• [1] Nahuoic acid A produced by a Streptomyces sp. isolated from a marine sediment is a selective SAM-competitive inhibitor of the histone methyltransferase SETD8. Org Lett. 2013 Jan 18;15(2):414-7.