Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 8Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20291
- Core Entity Id
- 25734
- Source Entity Count
- 1
- Preferred Name
- Rabdosinatol
- Name En
- Pubchem Id
- 102143655
- Smiles Canonical
- CC1(C2CC(C34C(C2(CCC1=O)C)CCC(C3O)C(=C)C4O)O)C
- Molecular Formula
- C20H30O4
- Molecular Weight
- 334.4560
- Inchikey
- NTFFIALEDUMPAM-ZUZPKDNOSA-N
- Inchi
- InChI=1S/C20H30O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h11-13,15-17,22-24H,1,5-9H2,2-4H3/t11-,12-,13+,15+,16+,17+,19-,20-/m0/s1
- Isomeric Smiles
- C[C@@]12CCC(=O)C([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)[C@H]4O)O)(C)C
- Cas Id
- Ob Score
- 30.8830
- Mol Logp
- 2.0668
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glaucocalyxin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glaucocalyxin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glaucocalyxin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rabdosinatol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rabdosinatol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rabdosinatol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rabdosinatol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rabdosinatol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
兰萼香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
毛叶香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LAN E XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MAO YE XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bluesepal Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Japanese Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Glaucocalyxin C兰萼香茶菜毛叶香茶菜LAN E XIANG CHA CAIMAO YE XIANG CHA CAIBluesepal Rabdosia*Japanese Rabdosia
Cross References
Trusted external identifiers retained for this final record.
Cas
112514-46-2
Herb
HBIN027880HBIN041867
Tcmid
184838516
Tcmsp
MOL010470
Sym Map
SMIT11519
Pub Chem
102143655
Tcmbank
TCMBANKIN020672TCMBANKIN035070TCMBANKIN059509
Etcm Ingredient
Rabdosinatol
Itcmdb Generated
ITX-INGREDIENT-7E5D5964FFB6ITX-INGREDIENT-8C28C520D19BITX-INGREDIENT-AA4752BC63FA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H30O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h11-13,15-17,22-24H,1,5-9H2,2-4H3/t11-,12-,13+,15+,16+,17+,19-,20-/m0/s1
Mol Wt
334.4560000000001
Smiles
CC1(C2CC(C34C(C2(CCC1=O)C)CCC(C3O)C(=C)C4O)O)C
Mol Log P
2.0668
Version
v1,v2
In Ch Ikey
NTFFIALEDUMPAM-ZUZPKDNOSA-N
Ob Score
30.88330.88303688
Suppress
0
Tcm Name
兰萼香茶菜毛叶香茶菜
Tcm Name2
LAN E XIANG CHA CAIMAO YE XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/08517.mol2/TCM_database/2007_3d_all/18498.mol2
Reference
4067
Num Hdonors
3
Tcm Name En
Bluesepal Rabdosia*Japanese Rabdosia
Drug Likeness
0.593
Num Hacceptors
4
Isomeric Smiles
C[C@@]12CCC(=O)C([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)[C@H]4O)O)(C)C
Molecule Weight
334.5
Canonical Smiles
CC1(C2CC(C34C(C2(CCC1=O)C)CCC(C3O)C(=C)C4O)O)C
Molecular Weight
334.210
Molecular Weight
334.45
Molecular Formula
C20H30O4
Molecular Formula
C20H30O4
Molecular Formula
C20H30O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.898
Quantitative Estimate Of Drug Likeness（Qed）
0.593