Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15783
- Core Entity Id
- 20712
- Source Entity Count
- 1
- Preferred Name
- Cyclocaric acid a
- Name En
- Pubchem Id
- 101889905
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC6C5(CO6)C)C)C)C2C1)C)C(=O)O)C
- Molecular Formula
- C30H46O3
- Molecular Weight
- 454.6950
- Inchikey
- TYAXJAYEQFCSEV-CEKVWTEQSA-N
- Inchi
- InChI=1S/C30H46O3/c1-25(2)13-15-30(24(31)32)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23-27(4,18-33-23)21(26)9-12-29(22,28)6/h7,20-23H,8-18H2,1-6H3,(H,31,32)/t20-,21-,22-,23-,26+,27+,28-,29-,30+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@@H]3[C@]([C@@H]1CC[C@@]4([C@@H]2CC=C5[C@]4(CC[C@@]6([C@@H]5CC(CC6)(C)C)C(=O)O)C)C)(CO3)C
- Cas Id
- Ob Score
- Mol Logp
- 7.2516
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclocaric acid A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyclocaric acid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclocaric acid a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cyclocaric acid a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cyclocaricacid a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
cyclocaricacid a
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022179
Tcmid
303534479
Pub Chem
101889905
Tcmbank
TCMBANKIN006202
Etcm Ingredient
Cyclocaric acid A
Itcmdb Generated
ITX-INGREDIENT-C2033637A5A5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O3/c1-25(2)13-15-30(24(31)32)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23-27(4,18-33-23)21(26)9-12-29(22,28)6/h7,20-23H,8-18H2,1-6H3,(H,31,32)/t20-,21-,22-,23-,26+,27+,28-,29-,30+/m1/s1
Mol Wt
454.6950000000003
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC6C5(CO6)C)C)C)C2C1)C)C(=O)O)C
Mol Log P
7.251600000000008
In Ch Ikey
TYAXJAYEQFCSEV-CEKVWTEQSA-N
Num Hdonors
1
Drug Likeness
0.424
Num Hacceptors
2
Isomeric Smiles
C[C@]12CC[C@@H]3[C@]([C@@H]1CC[C@@]4([C@@H]2CC=C5[C@]4(CC[C@@]6([C@@H]5CC(CC6)(C)C)C(=O)O)C)C)(CO3)C
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC6C5(CO6)C)C)C)C2C1)C)C(=O)O)C
Molecular Weight
454.340
Molecular Weight
454.7 g/mol
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.631
Quantitative Estimate Of Drug Likeness（Qed）
0.424