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
- 32199
- Core Entity Id
- 38978
- Source Entity Count
- 1
- Preferred Name
- Rugosinin
- Name En
- Pubchem Id
- 442350
- Smiles Canonical
- COC1=C(C(=C(C=C1)C(=O)C2=NC=CC3=CC4=C(C=C32)OCO4)O)OC
- Molecular Formula
- C19H15NO6
- Molecular Weight
- 353.3300
- Inchikey
- MMPVUYPJIFYAEK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H15NO6/c1-23-13-4-3-11(18(22)19(13)24-2)17(21)16-12-8-15-14(25-9-26-15)7-10(12)5-6-20-16/h3-8,22H,9H2,1-2H3
- Isomeric Smiles
- COC1=C(C(=C(C=C1)C(=O)C2=NC=CC3=CC4=C(C=C32)OCO4)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.9173
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rugosinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rugosinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rugosinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rugosinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
皱叶香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHOU YE XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rugose Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1,3)dioxolo(4,5-g)isoquinolin-5-yl-(2-hydroxy-3,4-dimethoxy-phenyl)methanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
73609-04-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
73609-04-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9CNH
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CNH
Role
alias
Source
HERB_v2
Preferred
No
Name
C09634
Role
alias
Source
HERB_v2
Preferred
No
Name
C09634
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK9A3053
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK9A3053
Role
alias
Source
HERB_v2
Preferred
No
Name
Rugosinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Rugosinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1,3]dioxolo[4,5-g]isoquinolin-5-yl-(2-hydroxy-3,4-dimethoxyphenyl)methanone
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
皱叶香茶菜ZHOU YE XIANG CHA CAIRugose Rabdosia*(1,3)dioxolo(4,5-g)isoquinolin-5-yl-(2-hydroxy-3,4-dimethoxy-phenyl)methanone73609-04-8AC1L9CNHC09634CTK9A3053Rugosinone[1,3]dioxolo[4,5-g]isoquinolin-5-yl-(2-hydroxy-3,4-dimethoxyphenyl)methanone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042631
Npass
NPC239550
Tcmid
19046
Pub Chem
442350
Tcmbank
TCMBANKIN038356
Etcm Ingredient
Rugosinin
Itcmdb Generated
ITX-INGREDIENT-43629B0C4B7C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H15NO6/c1-23-13-4-3-11(18(22)19(13)24-2)17(21)16-12-8-15-14(25-9-26-15)7-10(12)5-6-20-16/h3-8,22H,9H2,1-2H3
Mol Wt
353.3300000000002
Mol Log P
2.917300000000001
In Ch Ikey
MMPVUYPJIFYAEK-UHFFFAOYSA-N
Tcm Name
皱叶香茶菜
Tcm Name2
ZHOU YE XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/19061.mol2
Reference
5348
Num Hdonors
1
Tcm Name En
Rugose Rabdosia*
Drug Likeness
0.722
Num Hacceptors
7
Isomeric Smiles
COC1=C(C(=C(C=C1)C(=O)C2=NC=CC3=CC4=C(C=C32)OCO4)O)OC
Canonical Smiles
COC1=C(C(=C(C=C1)C(=O)C2=NC=CC3=CC4=C(C=C32)OCO4)O)OC
Herb Alias Names
Rugosinone73609-04-8C09634[1,3]dioxolo[4,5-g]isoquinolin-5-yl-(2-hydroxy-3,4-dimethoxyphenyl)methanone1,3-Dioxolo[4,5-g]isoquinolin-5-yl(2-hydroxy-3,4-dimethoxyphenyl)methanone[1,3]dioxolo[4,5-g]isoquinolin-5-yl-(2-hydroxy-3,4-dimethoxy-phenyl)methanoneAC1L9CNHCTK9A3053(1,3)dioxolo(4,5-g)isoquinolin-5-yl-(2-hydroxy-3,4-dimethoxy-phenyl)methanone(1,3)dioxolo(4,5-g)isoquinolin-5-yl-(2-hydroxy-3,4-dimethoxyphenyl)methanone
Molecular Weight
446.190
Molecular Formula
C24H30O8
Molecular Formula
C19H15NO6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.177
Quantitative Estimate Of Drug Likeness（Qed）
0.506