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
- 14993
- Core Entity Id
- 19829
- Source Entity Count
- 1
- Preferred Name
- Coetsoidin c
- Name En
- Pubchem Id
- 102371731
- Smiles Canonical
- CC1(CCC(C23C1CC(C45C2CCC(C4O)C(=C)C5=O)OC3OC)O)C
- Molecular Formula
- C21H30O5
- Molecular Weight
- 362.4660
- Inchikey
- HZXIWBLGRBHNQF-JYNZHCRNSA-N
- Inchi
- InChI=1S/C21H30O5/c1-10-11-5-6-12-20-13(19(2,3)8-7-14(20)22)9-15(26-18(20)25-4)21(12,16(10)23)17(11)24/h11-15,17-18,22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15+,17+,18-,20+,21-/m0/s1
- Isomeric Smiles
- CC1(CC[C@@H]([C@]23[C@@H]1C[C@H]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)O[C@@H]3OC)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.0573
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coetsoidin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Coetsoidin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coetsoidin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coetsoidin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
假细锥香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA XI ZHUI XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Falselittleconical Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,2S,8S,9R,11R,15S,16S,18R)-15,18-dihydroxy-16-methoxy-12,12-dimethyl- 6-methylene-17-oxapentacyclo[7.6.2.1^5,8^.0^1,11^.0^2,8^]octadecan-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,8S,9R,11R,15S,16S,18R)-15,18-dihydroxy-16-methoxy-12,12-dimethyl- 6-methylene-17-oxapentacyclo[7.6.2.1^5,8^.0^1,11^.0^2,8^]octadecan-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kamebacetal A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kamebacetal A
Role
alias
Source
HERB_v2
Preferred
No
Name
Kamebacetal a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
kamebacetal a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
阴地香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN DI XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shady Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL1641883
Role
alias
Source
HERB_v2
Preferred
No
Name
HZXIWBLGRBHNQF-WWXNXQHNSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
假细锥香茶菜JIA XI ZHUI XIANG CHA CAIFalselittleconical Rabdosia(1S,2S,8S,9R,11R,15S,16S,18R)-15,18-dihydroxy-16-methoxy-12,12-dimethyl- 6-methylene-17-oxapentacyclo[7.6.2.1^5,8^.0^1,11^.0^2,8^]octadecan-7-oneKamebacetal A阴地香茶菜YIN DI XIANG CHA CAIShady Rabdosia*CHEMBL1641883HZXIWBLGRBHNQF-WWXNXQHNSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021239HBIN032018
Npass
NPC12823
Tcmid
390112117
Pub Chem
10237173153322744
Tcmbank
TCMBANKIN013683TCMBANKIN045474TCMBANKIN059581
Etcm Ingredient
Coetsoidin C
Itcmdb Generated
ITX-INGREDIENT-6C0777AC36D2ITX-INGREDIENT-F6D48E857A8AITX-INGREDIENT-32B950FCB229
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O5/c1-10-11-5-6-12-20-13(19(2,3)8-7-14(20)22)9-15(26-18(20)25-4)21(12,16(10)23)17(11)24/h11-15,17-18,22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15+,17+,18-,20+,21-/m0/s1
Mol Wt
362.4660000000001
Smiles
CC1(CCC(C23C1CC(C45C2CCC(C4O)C(=C)C5=O)OC3OC)O)C
Mol Log P
2.0573
In Ch Ikey
HZXIWBLGRBHNQF-JYNZHCRNSA-N
Tcm Name
假细锥香茶菜
Tcm Name2
JIA XI ZHUI XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/03901.mol2
Reference
4067
Num Hdonors
2
Tcm Name En
Falselittleconical Rabdosia
Drug Likeness
0.699
Num Hacceptors
5
Isomeric Smiles
CC1(CC[C@@H]([C@]23[C@@H]1C[C@H]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)O[C@@H]3OC)O)C
Canonical Smiles
CC1(CCC(C23C1CC(C45C2CCC(C4O)C(=C)C5=O)OC3OC)O)C
Herb Alias Names
Kamebacetal A(1S,2S,8S,9R,11R,15S,16S,18R)-15,18-dihydroxy-16-methoxy-12,12-dimethyl- 6-methylene-17-oxapentacyclo[7.6.2.1^5,8^.0^1,11^.0^2,8^]octadecan-7-one
Molecular Weight
362.210
Molecular Weight
362.5 g/mol
Molecular Formula
C21H30O5
Molecular Formula
C21H30O5
Molecular Formula
C21H30O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.941
Quantitative Estimate Of Drug Likeness（Qed）
0.699