Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13484
- Core Entity Id
- 18157
- Source Entity Count
- 1
- Preferred Name
- Caloxanthone a
- Name En
- Pubchem Id
- 10046140
- Smiles Canonical
- CC(=CCC1=C2C(=CC(=C1O)O)C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)C
- Molecular Formula
- C23H22O6
- Molecular Weight
- 394.4230
- Inchikey
- PCBFLCFTJOTIAP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H22O6/c1-11(2)5-6-13-19(25)15(24)9-14-21(27)18-17(28-22(13)14)10-16-12(20(18)26)7-8-23(3,4)29-16/h5,7-10,24-26H,6H2,1-4H3
- Isomeric Smiles
- CC(=CCC1=C2C(=CC(=C1O)O)C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.7559
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caloxanthone A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Caloxanthone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caloxanthone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caloxanthone a
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
Aliases
Additional names normalized into the restored final schema.
海棠果HAI TANG GUOKalofilum
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019415
Npass
NPC124319
Tcmid
2998
Pub Chem
10046140
Tcmbank
TCMBANKIN043733
Etcm Ingredient
Caloxanthone A
Itcmdb Generated
ITX-INGREDIENT-F8655C106C04
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H22O6/c1-11(2)5-6-13-19(25)15(24)9-14-21(27)18-17(28-22(13)14)10-16-12(20(18)26)7-8-23(3,4)29-16/h5,7-10,24-26H,6H2,1-4H3
Mol Wt
394.4230000000002
Mol Log P
4.755900000000005
In Ch Ikey
PCBFLCFTJOTIAP-UHFFFAOYSA-N
Tcm Name
海棠果
Tcm Name2
HAI TANG GUO
Mol2 Path
/TCM_database/2007_3d_all/02998.mol2
Reference
3866
Num Hdonors
3
Tcm Name En
Kalofilum
Drug Likeness
0.329
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C2C(=CC(=C1O)O)C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)C
Canonical Smiles
CC(=CCC1=C2C(=CC(=C1O)O)C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)C
Molecular Weight
394.140
Molecular Weight
394.4 g/mol
Molecular Formula
C23H22O6
Molecular Formula
C23H22O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.867
Quantitative Estimate Of Drug Likeness（Qed）
0.329