Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31543
- Core Entity Id
- 38248
- Source Entity Count
- 1
- Preferred Name
- Rabdoserrin b
- Name En
- Pubchem Id
- 14466844
- Smiles Canonical
- CC1(CCC(C2(C1CC(C34C2CC(C(C3O)C(=C)C4=O)O)O)CO)O)C
- Molecular Formula
- C20H30O6
- Molecular Weight
- 366.4540
- Inchikey
- NKQVWQVQOKOKNW-WEMBNSTNSA-N
- Inchi
- InChI=1S/C20H30O6/c1-9-15-10(22)6-12-19(8-21)11(18(2,3)5-4-13(19)23)7-14(24)20(12,16(9)25)17(15)26/h10-15,17,21-24,26H,1,4-8H2,2-3H3/t10-,11+,12-,13-,14+,15+,17+,19+,20-/m0/s1
- Isomeric Smiles
- CC1(CC[C@@H]([C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)CO)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.0100
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rabdoserrin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rabdoserrin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rabdoserrin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rabdoserrin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,4R,8S,9R,10S,12S,13R,16R)-2,8,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecan-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4R,8S,9R,10S,12S,13R,16R)-2,8,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecan-15-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL470763
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL470763
Role
alias
Source
HERB_v2
Preferred
No
Name
溪黄草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI HUANG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Serrate Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Inflexed Rabdosia-NEI ZHE XIANG CHA CAI-内折香茶菜
Role
alias
Source
TCMBank
Preferred
No
Name
Taillikeleaf Rabdosia-WEI YE XIANG CHA CAI-尾叶香茶菜
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,4R,8S,9R,10S,12S,13R,16R)-2,8,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecan-15-oneCHEMBL470763溪黄草XI HUANG CAOSerrate RabdosiaInflexed Rabdosia-NEI ZHE XIANG CHA CAI-内折香茶菜Taillikeleaf Rabdosia-WEI YE XIANG CHA CAI-尾叶香茶菜
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041853
Npass
NPC261333
Tcmid
18470
Pub Chem
14466844
Tcmbank
TCMBANKIN033185TCMBANKIN054195
Etcm Ingredient
Rabdoserrin B
Itcmdb Generated
ITX-INGREDIENT-B388DC5E5E4BITX-INGREDIENT-3D15A7D8A2DA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O6/c1-9-15-10(22)6-12-19(8-21)11(18(2,3)5-4-13(19)23)7-14(24)20(12,16(9)25)17(15)26/h10-15,17,21-24,26H,1,4-8H2,2-3H3/t10-,11+,12-,13-,14+,15+,17+,19+,20-/m0/s1
Mol Wt
366.4540000000001
Smiles
CC1(CCC(C2(C1CC(C34C2CC(C(C3O)C(=C)C4=O)O)O)CO)O)C
Mol Log P
0.009999999999999842
In Ch Ikey
NKQVWQVQOKOKNW-WEMBNSTNSA-N
Tcm Name
溪黄草
Tcm Name2
XI HUANG CAO
Mol2 Path
/TCM_database/2003_3d_all/7246.mol2
Reference
660, 900,3012, 4067
Num Hdonors
5
Tcm Name En
Serrate Rabdosia
Drug Likeness
0.417
Num Hacceptors
6
Isomeric Smiles
CC1(CC[C@@H]([C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)CO)O)C
Canonical Smiles
CC1(CCC(C2(C1CC(C34C2CC(C(C3O)C(=C)C4=O)O)O)CO)O)C
Herb Alias Names
(1R,2R,4R,8S,9R,10S,12S,13R,16R)-2,8,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecan-15-one(1R,2R,4R,8S,9R,10S,12S,13R,16R)-2,8,12,16-tetrahydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-oneCHEMBL470763
Molecular Weight
366.200
Molecular Weight
366.4 g/mol
Molecular Formula
C20H30O6
Molecular Formula
C20H30O6
Molecular Formula
C20H30O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.723
Quantitative Estimate Of Drug Likeness（Qed）
0.417