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
- 22164
- Core Entity Id
- 27819
- Source Entity Count
- 1
- Preferred Name
- Inophylloidicacid a1
- Name En
- Pubchem Id
- 22795062
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCC(=O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)OC(=O)CCCCCCCCCCCCCCCCCCC
- Molecular Formula
- C49H89N3O7
- Molecular Weight
- 832.2650
- Inchikey
- KJYJOOBNUJOPOU-WDCNSGCYSA-N
- Inchi
- InChI=1S/C49H89N3O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(53)57-41-42-47(46(55)48(58-42)52-40-39-43(50)51-49(52)56)59-45(54)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,42,46-48,55H,3-38,41H2,1-2H3,(H2,50,51,56)/t42-,46+,47-,48-/m1/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)OC(=O)CCCCCCCCCCCCCCCCCCC
- Cas Id
- Ob Score
- Mol Logp
- 12.6222
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 40
- Drug Likeness
- 0.0490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Inophylloidic acid A1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Inophylloidic acid A1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Inophylloidicacid a1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Inophylloidicacid a1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
海棠果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI TANG GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kalofilum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL3273218
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3273218
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11790211
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11790211
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Inophylloidic acid A1海棠果HAI TANG GUOKalofilumCHEMBL3273218SCHEMBL11790211
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030176
Tcmid
1106911072
Pub Chem
22795062
Tcmbank
TCMBANKIN031197
Etcm Ingredient
Inophylloidic acid A1
Itcmdb Generated
ITX-INGREDIENT-093207878B40ITX-INGREDIENT-F8CD179F907F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C49H89N3O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(53)57-41-42-47(46(55)48(58-42)52-40-39-43(50)51-49(52)56)59-45(54)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,42,46-48,55H,3-38,41H2,1-2H3,(H2,50,51,56)/t42-,46+,47-,48-/m1/s1
Mol Wt
832.264999999999
Mol Log P
12.62219999999999
In Ch Ikey
KJYJOOBNUJOPOU-WDCNSGCYSA-N
Tcm Name
海棠果
Tcm Name2
HAI TANG GUO
Mol2 Path
/TCM_database/2007_3d_all/11072.mol2
Reference
660
Num Hdonors
2
Tcm Name En
Kalofilum
Drug Likeness
0.049
Num Hacceptors
10
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)OC(=O)CCCCCCCCCCCCCCCCCCC
Canonical Smiles
CCCCCCCCCCCCCCCCCCCC(=O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)OC(=O)CCCCCCCCCCCCCCCCCCC
Herb Alias Names
CHEMBL3273218SCHEMBL11790211
Molecular Weight
526.330
Molecular Formula
C32H46O6
Molecular Formula
C49H89N3O7
Num Rotatable Bonds
40
Fda Maximum Daily Dose (Fdamdd)
0.966
Quantitative Estimate Of Drug Likeness（Qed）
0.258