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
- 15784
- Core Entity Id
- 20714
- Source Entity Count
- 1
- Preferred Name
- Cyclocaric acid b
- Name En
- Pubchem Id
- 5316242
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(=O)C5(C)CO)O)C)C)C2C1)C)C(=O)O)C
- Molecular Formula
- C30H46O5
- Molecular Weight
- 486.6930
- Inchikey
- CLGZBVHKVNHXPB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35)
- Isomeric Smiles
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(=O)C5(C)CO)O)C)C)C2C1)C)C(=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.3850
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclocaric acid B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyclocaric acid b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclocaric acid b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cyclocaric acid b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cyclocaricacid b
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
cyclocaricacid b
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022180
Npass
NPC300406
Tcmid
303524480
Pub Chem
5316242
Tcmbank
TCMBANKIN013521
Etcm Ingredient
Cyclocaric acid B
Itcmdb Generated
ITX-INGREDIENT-C99376647835
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35)
Mol Wt
486.6930000000003
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(=O)C5(C)CO)O)C)C)C2C1)C)C(=O)O)C
Mol Log P
5.385000000000005
In Ch Ikey
CLGZBVHKVNHXPB-UHFFFAOYSA-N
Num Hdonors
3
Drug Likeness
0.455
Num Hacceptors
4
Isomeric Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(=O)C5(C)CO)O)C)C)C2C1)C)C(=O)O)C
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(=O)C5(C)CO)O)C)C)C2C1)C)C(=O)O)C
Molecular Weight
486.330
Molecular Formula
C30H46O5
Molecular Formula
C30H46O5
Molecular Formula
C30H46O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.831
Quantitative Estimate Of Drug Likeness（Qed）
0.455