Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17383
- Core Entity Id
- 22490
- Source Entity Count
- 1
- Preferred Name
- Diospongin b
- Name En
- Pubchem Id
- 11964087
- Smiles Canonical
- C1C(CC(OC1CC(=O)C2=CC=CC=C2)C3=CC=CC=C3)O
- Molecular Formula
- C19H20O3
- Molecular Weight
- 296.3660
- Inchikey
- HQTSVUPKAYCDEB-LNLFQRSKSA-N
- Inchi
- InChI=1S/C19H20O3/c20-16-11-17(13-18(21)14-7-3-1-4-8-14)22-19(12-16)15-9-5-2-6-10-15/h1-10,16-17,19-20H,11-13H2/t16-,17-,19-/m0/s1
- Isomeric Smiles
- C1[C@@H](C[C@H](O[C@@H]1CC(=O)C2=CC=CC=C2)C3=CC=CC=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 3.5406
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Diospongin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Diospongin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Diospongin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
海锦萆薢
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI JIN BI XIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
2-(4-Hydroxy-6-phenyltetrahydropyran-2-yl)-1-phenylethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-Hydroxy-6-phenyltetrahydropyran-2-yl)-1-phenylethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(2S,4S,6S)-4-Hydroxy-6-phenyloxan-2-yl]-1-phenylethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(2S,4S,6S)-4-Hydroxy-6-phenyloxan-2-yl]-1-phenylethanone
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海锦萆薢HAI JIN BI XIE2-(4-Hydroxy-6-phenyltetrahydropyran-2-yl)-1-phenylethanone2-[(2S,4S,6S)-4-Hydroxy-6-phenyloxan-2-yl]-1-phenylethanone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024196
Npass
NPC143126
Tcmid
6456
Pub Chem
11964087
Tcmbank
TCMBANKIN046775
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H20O3/c20-16-11-17(13-18(21)14-7-3-1-4-8-14)22-19(12-16)15-9-5-2-6-10-15/h1-10,16-17,19-20H,11-13H2/t16-,17-,19-/m0/s1
Mol Wt
296.366
Mol Log P
3.540600000000003
In Ch Ikey
HQTSVUPKAYCDEB-LNLFQRSKSA-N
Tcm Name
海锦萆薢
Tcm Name2
HAI JIN BI XIE
Mol2 Path
/TCM_database/2007_3d_all/06457.mol2
Reference
4921
Num Hdonors
1
Drug Likeness
0.878
Num Hacceptors
3
Isomeric Smiles
C1[C@@H](C[C@H](O[C@@H]1CC(=O)C2=CC=CC=C2)C3=CC=CC=C3)O
Canonical Smiles
C1C(CC(OC1CC(=O)C2=CC=CC=C2)C3=CC=CC=C3)O
Herb Alias Names
2-(4-Hydroxy-6-phenyltetrahydropyran-2-yl)-1-phenylethanone2-[(2S,4S,6S)-4-Hydroxy-6-phenyloxan-2-yl]-1-phenylethanone
Molecular Weight
296.4 g/mol
Molecular Formula
C19H20O3
Num Rotatable Bonds
4