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
- 13478
- Core Entity Id
- 18151
- Source Entity Count
- 1
- Preferred Name
- Calopolyanolide a
- Name En
- Pubchem Id
- 5315623
- Smiles Canonical
- CC(C(C)O)C(=O)C1=C2C(=C3C(=C1O)C=CC(O3)(C)C)C(CC(=O)O2)C4=CC=CC=C4
- Molecular Formula
- C25H26O6
- Molecular Weight
- 422.4770
- Inchikey
- LPOJHKDMSLEMHR-LICQEQMYSA-N
- Inchi
- InChI=1S/C25H26O6/c1-13(14(2)26)21(28)20-22(29)16-10-11-25(3,4)31-23(16)19-17(12-18(27)30-24(19)20)15-8-6-5-7-9-15/h5-11,13-14,17,26,29H,12H2,1-4H3/t13-,14+,17?/m1/s1
- Isomeric Smiles
- C[C@H]([C@H](C)O)C(=O)C1=C2C(=C3C(=C1O)C=CC(O3)(C)C)C(CC(=O)O2)C4=CC=CC=C4
- Cas Id
- Ob Score
- Mol Logp
- 4.2170
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calopolyanolide A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Calopolyanolide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Calopolyanolide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calopolyanolide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
滇南红厚壳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DIAN NAN HONG HOU KE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
S. Yunnan Beautyleaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
滇南红厚壳DIAN NAN HONG HOU KES. Yunnan Beautyleaf
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019409
Npass
NPC25524
Tcmid
2992
Pub Chem
5315623
Tcmbank
TCMBANKIN049146
Etcm Ingredient
Calopolyanolide A
Itcmdb Generated
ITX-INGREDIENT-525CC77A41DB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H26O6/c1-13(14(2)26)21(28)20-22(29)16-10-11-25(3,4)31-23(16)19-17(12-18(27)30-24(19)20)15-8-6-5-7-9-15/h5-11,13-14,17,26,29H,12H2,1-4H3/t13-,14+,17?/m1/s1
Mol Wt
422.4770000000002
Mol Log P
4.217000000000004
In Ch Ikey
LPOJHKDMSLEMHR-LICQEQMYSA-N
Tcm Name
滇南红厚壳
Tcm Name2
DIAN NAN HONG HOU KE
Mol2 Path
/TCM_database/2007_3d_all/02992.mol2
Reference
2145, 4767
Num Hdonors
2
Tcm Name En
S. Yunnan Beautyleaf
Drug Likeness
0.435
Num Hacceptors
6
Isomeric Smiles
C[C@H]([C@H](C)O)C(=O)C1=C2C(=C3C(=C1O)C=CC(O3)(C)C)C(CC(=O)O2)C4=CC=CC=C4
Canonical Smiles
CC(C(C)O)C(=O)C1=C2C(=C3C(=C1O)C=CC(O3)(C)C)C(CC(=O)O2)C4=CC=CC=C4
Molecular Weight
422.170
Molecular Weight
422.5 g/mol
Molecular Formula
C25H26O6
Molecular Formula
C25H26O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.939
Quantitative Estimate Of Drug Likeness（Qed）
0.435