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
- 14248
- Core Entity Id
- 19005
- Source Entity Count
- 1
- Preferred Name
- Chinensiolide b
- Name En
- Pubchem Id
- 11139989
- Smiles Canonical
- CC1C2C(CC1=O)C(CCC3C2OC(=O)C3=C)(C)O
- Molecular Formula
- C15H20O4
- Molecular Weight
- 264.3210
- Inchikey
- ZYSPQNWXTOPYEA-XCBWYEDLSA-N
- Inchi
- InChI=1S/C15H20O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h8-10,12-13,18H,1,4-6H2,2-3H3/t8-,9+,10-,12+,13+,15-/m1/s1
- Isomeric Smiles
- C[C@H]1[C@H]2[C@@H](CC1=O)[C@](CC[C@@H]3[C@@H]2OC(=O)C3=C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4703
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chinensiolide B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chinensiolide b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chinensiolide b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
chinensiolide b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL463601
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463601
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL463601
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020326
Npass
NPC178875
Tcmid
3534
Pub Chem
11139989
Tcmbank
TCMBANKIN041354
Etcm Ingredient
Chinensiolide B
Itcmdb Generated
ITX-INGREDIENT-179D0E9DC220
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h8-10,12-13,18H,1,4-6H2,2-3H3/t8-,9+,10-,12+,13+,15-/m1/s1
Mol Wt
264.321
Smiles
CC1C2C(CC1=O)C(CCC3C2OC(=O)C3=C)(C)O
Mol Log P
1.4703
In Ch Ikey
ZYSPQNWXTOPYEA-XCBWYEDLSA-N
Mol2 Path
/TCM_database/2007_3d_all/03534.mol2
Reference
4670
Num Hdonors
1
Drug Likeness
0.531
Num Hacceptors
4
Isomeric Smiles
C[C@H]1[C@H]2[C@@H](CC1=O)[C@](CC[C@@H]3[C@@H]2OC(=O)C3=C)(C)O
Canonical Smiles
CC1C2C(CC1=O)C(CCC3C2OC(=O)C3=C)(C)O
Herb Alias Names
CHEMBL463601
Molecular Weight
264.140
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.436
Quantitative Estimate Of Drug Likeness（Qed）
0.531