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
  TTD ID: D0I4DG

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.