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
- 10849
- Core Entity Id
- 15221
- Source Entity Count
- 1
- Preferred Name
- Anhydroberberillicacid
- Name En
- Pubchem Id
- 101390624
- Smiles Canonical
- COC1=C(C(=C(C=C1)C(=O)O)C(=O)N2CCC3=CC4=C(C=C3C2=O)OCO4)OC
- Molecular Formula
- C20H17NO8
- Molecular Weight
- 399.3550
- Inchikey
- NBOTTWLKXJZDSZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H17NO8/c1-26-13-4-3-11(20(24)25)16(17(13)27-2)19(23)21-6-5-10-7-14-15(29-9-28-14)8-12(10)18(21)22/h3-4,7-8H,5-6,9H2,1-2H3,(H,24,25)
- Isomeric Smiles
- COC1=C(C(=C(C=C1)C(=O)O)C(=O)N2CCC3=CC4=C(C=C3C2=O)OCO4)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.9694
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anhydroberberillicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anhydroberberillicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
anhydroberberillicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016153
Npass
NPC197999
Tcmid
36273
Pub Chem
101390624
Tcmbank
TCMBANKIN030363
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H17NO8/c1-26-13-4-3-11(20(24)25)16(17(13)27-2)19(23)21-6-5-10-7-14-15(29-9-28-14)8-12(10)18(21)22/h3-4,7-8H,5-6,9H2,1-2H3,(H,24,25)
Mol Wt
399.3550000000002
Smiles
COC1=C(C(=C(C=C1)C(=O)O)C(=O)N2CCC3=CC4=C(C=C3C2=O)OCO4)OC
Mol Log P
1.9694
In Ch Ikey
NBOTTWLKXJZDSZ-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.777
Num Hacceptors
7
Isomeric Smiles
COC1=C(C(=C(C=C1)C(=O)O)C(=O)N2CCC3=CC4=C(C=C3C2=O)OCO4)OC
Canonical Smiles
COC1=C(C(=C(C=C1)C(=O)O)C(=O)N2CCC3=CC4=C(C=C3C2=O)OCO4)OC
Molecular Weight
399.3 g/mol
Molecular Formula
C20H17NO8
Molecular Formula
C20H17NO8
Num Rotatable Bonds
4