Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 12Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11992
- Core Entity Id
- 16496
- Source Entity Count
- 1
- Preferred Name
- Balanol
- Name En
- Pubchem Id
- 5287736
- Smiles Canonical
- C1CC(C(CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)C(=O)C4=C(C=CC=C4O)C(=O)O)O
- Molecular Formula
- C28H26N2O10
- Molecular Weight
- 550.5200
- Inchikey
- XYUFCXJZFZPEJD-XMSQKQJNSA-N
- Inchi
- InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1
- Isomeric Smiles
- C1C[C@H]([C@@H](CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)C(=O)C4=C(C=CC=C4O)C(=O)O)O
- Cas Id
- 63590-19-2
- Ob Score
- Mol Logp
- 2.1456
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Balanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Balanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
balanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Balanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Balanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
167937-47-5
Role
alias
Source
HERB_v2
Preferred
No
Name
167937-47-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
63590-19-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
63590-19-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Azepinostatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azepinostatin
Role
alias
Source
HERB_v2
Preferred
No
Name
Balanol, 1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Balanol, 1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL60254
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL60254
Role
alias
Source
HERB_v2
Preferred
No
Name
Ophiocordin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ophiocordin
Role
alias
Source
HERB_v2
Preferred
No
Name
rac-Balanol
Role
alias
Source
HERB_v2
Preferred
No
Name
rac-Balanol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Balanol167937-47-52-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid63590-19-2AzepinostatinBalanol, 1CHEMBL60254Ophiocordinrac-Balanol
Cross References
Trusted external identifiers retained for this final record.
Cas
63590-19-2
Herb
HBIN017549
Tcm Id
6432
Pub Chem
5287736
Tcmbank
TCMBANKIN012138
Drug Bank
DB04098
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1
Mol Wt
550.5200000000004
Cas Id
63590-19-2
Smiles
C1CC(C(CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)C(=O)C4=C(C=CC=C4O)C(=O)O)O
Mol Log P
2.1456
In Ch Ikey
XYUFCXJZFZPEJD-XMSQKQJNSA-N
Num Hdonors
7
Drug Likeness
0.168
Num Hacceptors
10
Isomeric Smiles
C1C[C@H]([C@@H](CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)C(=O)C4=C(C=CC=C4O)C(=O)O)O
Canonical Smiles
C1CC(C(CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)C(=O)C4=C(C=CC=C4O)C(=O)O)O
Herb Alias Names
63590-19-2Azepinostatin(-)-BalanolCHEMBL60254rac-Balanol167937-47-52-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acidBalanol, 1OphiocordinAzepinostatin
Molecular Weight
550.51
Molecular Formula
C28H26N2O10
Molecular Formula
C28H26N2O10
Num Rotatable Bonds
7