Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9876
- Core Entity Id
- 14145
- Source Entity Count
- 1
- Preferred Name
- Ah21
- Name En
- Pubchem Id
- 5316906
- Smiles Canonical
- C1=CC=C(C=C1)CCC2=CC(=O)C3=CC4=C(C=C3O2)OC5C(C(C6=C(C5O4)C(=O)C=C(O6)CCC7=CC=CC=C7)O)O
- Molecular Formula
- C34H28O8
- Molecular Weight
- 564.5900
- Inchikey
- ILOGCUKGCBZBPE-IETAOCBLSA-N
- Inchi
- InChI=1S/C34H28O8/c35-24-15-21(13-11-19-7-3-1-4-8-19)39-26-18-28-27(17-23(24)26)41-33-29-25(36)16-22(14-12-20-9-5-2-6-10-20)40-32(29)30(37)31(38)34(33)42-28/h1-10,15-18,30-31,33-34,37-38H,11-14H2/t30?,31-,33?,34-/m0/s1
- Isomeric Smiles
- C1=CC=C(C=C1)CCC2=CC(=O)C3=CC4=C(C=C3O2)O[C@H]5[C@H](C(C6=C(C5O4)C(=O)C=C(O6)CCC7=CC=CC=C7)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.6056
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
AH21
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ah21
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ah21
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ah21
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ah21
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014924
Npass
NPC317895
Tcmid
772
Sym Map
SMIT14199
Pub Chem
5316906
Tcmbank
TCMBANKIN017641
Etcm Ingredient
AH21
Itcmdb Generated
ITX-INGREDIENT-94F8546831C9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C34H28O8/c35-24-15-21(13-11-19-7-3-1-4-8-19)39-26-18-28-27(17-23(24)26)41-33-29-25(36)16-22(14-12-20-9-5-2-6-10-20)40-32(29)30(37)31(38)34(33)42-28/h1-10,15-18,30-31,33-34,37-38H,11-14H2/t30?,31-,33?,34-/m0/s1
Mol Wt
564.5900000000005
Smiles
C1=CC=C(C=C1)CCC2=CC(=O)C3=CC4=C(C=C3O2)OC5C(C(C6=C(C5O4)C(=O)C=C(O6)CCC7=CC=CC=C7)O)O
Mol Log P
4.605600000000006
Version
v1,v2
In Ch Ikey
ILOGCUKGCBZBPE-IETAOCBLSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.307
Num Hacceptors
8
Isomeric Smiles
C1=CC=C(C=C1)CCC2=CC(=O)C3=CC4=C(C=C3O2)O[C@H]5[C@H](C(C6=C(C5O4)C(=O)C=C(O6)CCC7=CC=CC=C7)O)O
Canonical Smiles
C1=CC=C(C=C1)CCC2=CC(=O)C3=CC4=C(C=C3O2)OC5C(C(C6=C(C5O4)C(=O)C=C(O6)CCC7=CC=CC=C7)O)O
Molecular Weight
625.230
Molecule Formula
C34H28O8
Molecular Formula
C31H35N3O11
Molecular Formula
C34H28O8
Molecular Formula
C34H28O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.974
Quantitative Estimate Of Drug Likeness（Qed）
0.866