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
- 13477
- Core Entity Id
- 18149
- Source Entity Count
- 1
- Preferred Name
- Calophynicacid
- Name En
- Pubchem Id
- 12302262
- Smiles Canonical
- CC1C(OC2=C(C1=O)C(=C(C(=O)C2(CC=C(C)C)CC(CC=C(C)C)C(=C)C)C(CC(=O)O)C3=CC=CC=C3)O)C
- Molecular Formula
- C35H44O6
- Molecular Weight
- 560.7310
- Inchikey
- WMAJMUHAAGXJIK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C35H44O6/c1-20(2)14-15-26(22(5)6)19-35(17-16-21(3)4)33(40)29(27(18-28(36)37)25-12-10-9-11-13-25)32(39)30-31(38)23(7)24(8)41-34(30)35/h9-14,16,23-24,26-27,39H,5,15,17-19H2,1-4,6-8H3,(H,36,37)
- Isomeric Smiles
- CC1C(OC2=C(C1=O)C(=C(C(=O)C2(CC=C(C)C)CC(CC=C(C)C)C(=C)C)C(CC(=O)O)C3=CC=CC=C3)O)C
- Cas Id
- Ob Score
- Mol Logp
- 7.7991
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.2680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calophynic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Calophynic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Calophynicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calophynicacid
Role
preferred
Source
itcmdb_public
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.
Calophynic acid海棠果HAI TANG GUOKalofilum
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019408
Npass
NPC82169
Tcmid
2991
Pub Chem
12302262
Tcmbank
TCMBANKIN033212TCMBANKIN034765
Etcm Ingredient
Calophynic acid
Itcmdb Generated
ITX-INGREDIENT-4EDA382B1316ITX-INGREDIENT-A98C763858E0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H44O6/c1-20(2)14-15-26(22(5)6)19-35(17-16-21(3)4)33(40)29(27(18-28(36)37)25-12-10-9-11-13-25)32(39)30-31(38)23(7)24(8)41-34(30)35/h9-14,16,23-24,26-27,39H,5,15,17-19H2,1-4,6-8H3,(H,36,37)
Mol Wt
560.7310000000003
Smiles
CC1C(OC2=C(C1=O)C(=C(C(=O)C2(CC=C(C)C)CC(CC=C(C)C)C(=C)C)C(CC(=O)O)C3=CC=CC=C3)O)C
Mol Log P
7.799100000000008
In Ch Ikey
WMAJMUHAAGXJIK-UHFFFAOYSA-N
Tcm Name
海棠果
Tcm Name2
HAI TANG GUO
Mol2 Path
/TCM_database/2007_3d_all/02991.mol2
Reference
3866, 4354
Num Hdonors
2
Tcm Name En
Kalofilum
Drug Likeness
0.268
Num Hacceptors
5
Isomeric Smiles
CC1C(OC2=C(C1=O)C(=C(C(=O)C2(CC=C(C)C)CC(CC=C(C)C)C(=C)C)C(CC(=O)O)C3=CC=CC=C3)O)C
Canonical Smiles
CC1C(OC2=C(C1=O)C(=C(C(=O)C2(CC=C(C)C)CC(CC=C(C)C)C(=C)C)C(CC(=O)O)C3=CC=CC=C3)O)C
Molecular Weight
560.310
Molecular Weight
560.7 g/mol
Molecular Formula
C35H44O6
Molecular Formula
C35H44O6
Molecular Formula
C35H44O6
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.031
Quantitative Estimate Of Drug Likeness（Qed）
0.175