Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27568
- Core Entity Id
- 33827
- Source Entity Count
- 1
- Preferred Name
- Nicotinoylisoramanone
- Name En
- Pubchem Id
- 5320139
- Smiles Canonical
- CC(=O)C1CCC2(C1(C(CC3C2CC=C4C3(CCC(C4)O)C)OC(=O)C5=CN=CC=C5)C)O
- Molecular Formula
- C27H35NO5
- Molecular Weight
- 453.5790
- Inchikey
- GOTRIVVPSAQOKA-AXOYXQIUSA-N
- Inchi
- InChI=1S/C27H35NO5/c1-16(29)20-9-11-27(32)21-7-6-18-13-19(30)8-10-25(18,2)22(21)14-23(26(20,27)3)33-24(31)17-5-4-12-28-15-17/h4-6,12,15,19-23,30,32H,7-11,13-14H2,1-3H3/t19-,20+,21?,22?,23+,25-,26-,27-/m0/s1
- Isomeric Smiles
- CC(=O)[C@H]1CC[C@]2([C@@]1([C@@H](CC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)OC(=O)C5=CN=CC=C5)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.8607
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nicotinoylisoramanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nicotinoylisoramanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nicotinoylisoramanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nicotinoylisoramanone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036910
Npass
NPC268314
Tcmid
15521
Pub Chem
5320139
Tcmbank
TCMBANKIN050434
Etcm Ingredient
Nicotinoylisoramanone
Itcmdb Generated
ITX-INGREDIENT-2617EC7CDE18
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H35NO5/c1-16(29)20-9-11-27(32)21-7-6-18-13-19(30)8-10-25(18,2)22(21)14-23(26(20,27)3)33-24(31)17-5-4-12-28-15-17/h4-6,12,15,19-23,30,32H,7-11,13-14H2,1-3H3/t19-,20+,21?,22?,23+,25-,26-,27-/m0/s1
Mol Wt
453.5790000000002
Smiles
CC(=O)C1CCC2(C1(C(CC3C2CC=C4C3(CCC(C4)O)C)OC(=O)C5=CN=CC=C5)C)O
Mol Log P
3.860700000000004
In Ch Ikey
GOTRIVVPSAQOKA-AXOYXQIUSA-N
Mol2 Path
/TCM_database/2007_3d_all/15530.mol2
Reference
6, 2784
Num Hdonors
2
Drug Likeness
0.533
Num Hacceptors
6
Isomeric Smiles
CC(=O)[C@H]1CC[C@]2([C@@]1([C@@H](CC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)OC(=O)C5=CN=CC=C5)C)O
Canonical Smiles
CC(=O)C1CCC2(C1(C(CC3C2CC=C4C3(CCC(C4)O)C)OC(=O)C5=CN=CC=C5)C)O
Molecular Weight
453.250
Molecular Formula
C27H35NO5
Molecular Formula
C27H35NO5
Molecular Formula
C27H35NO5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.931
Quantitative Estimate Of Drug Likeness（Qed）
0.533