Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Reference: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16436
- Core Entity Id
- 21438
- Source Entity Count
- 1
- Preferred Name
- Dehydrocorybulbine
- Name En
- Pubchem Id
- 5316439
- Smiles Canonical
- c1([H])c([H])c(C([H])([H])C([H])([H])N(C([H])=C(C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C2[H])C2=C3C([H])([H])[H])=C34)c4c([H])c1OC([H])([H])[H]
- Molecular Formula
- C21H22NO4+
- Molecular Weight
- 352.4100
- Inchikey
- XWCVASCMRTXXRY-UHFFFAOYSA-O
- Inchi
- InChI=1S/C21H21NO4/c1-12-14-5-6-18(24-2)21(26-4)16(14)11-22-8-7-13-9-17(23)19(25-3)10-15(13)20(12)22/h5-6,9-11H,7-8H2,1-4H3/p+1
- Isomeric Smiles
- CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)O)OC)OC)OC
- Cas Id
- Ob Score
- 46.9689
- Mol Logp
- 3.3902
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7340
- Polar Surface Area
- 35.0000
- Molecular Volume
- 237.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dehydrocorybulbine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dehydrocorybulbine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dehydrocorybulbine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydrocorybulbine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
dehydrocorybulbine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
延胡索
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAN HU SUO
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,9,10-trimethoxy-13-methyl-5,6-dihydroisoquinolino(2,1-b)isoquinolin-7-ium-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,9,10-trimethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,9,10-trimethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2,9,10-trimethoxy-13-methyl-6,7-dihydro-5H-isoquinolino(2,1-b)isoquinolin-7-ium-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,9,10-trimethoxy-13-methyl-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-2,9,10-trimethoxy-13-methyl-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-2,9,10-trimethoxy-13-methyl-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium
Role
alias
Source
itcmdb_public
Preferred
No
Name
59870-72-3
Role
alias
Source
HERB_v2
Preferred
No
Name
59870-72-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSUA1
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50030258
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3343658
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3343658
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3343658
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301045755
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301045755
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16804538
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16804538
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL16804538
Role
alias
Source
itcmdb_public
Preferred
No
Name
dehydrocorybulbine
Role
alias
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
延胡索YAN HU SUO2,9,10-trimethoxy-13-methyl-5,6-dihydroisoquinolino(2,1-b)isoquinolin-7-ium-3-ol2,9,10-trimethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol2,9,10-trimethoxy-13-methyl-6,7-dihydro-5H-isoquinolino(2,1-b)isoquinolin-7-ium-3-one2,9,10-trimethoxy-13-methyl-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one3-Hydroxy-2,9,10-trimethoxy-13-methyl-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium59870-72-3AC1NSUA1BDBM50030258CHEMBL3343658DTXSID301045755SCHEMBL168045388.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022997
Npass
NPC209195
Tcmid
4887
Tcmsp
MOL004203
Sym Map
SMIT06165SMIT14942
Pub Chem
5316439
Tcmbank
TCMBANKIN036896
Etcm Ingredient
dehydrocorybulbine
Itcmdb Generated
ITX-INGREDIENT-6A17E6D4DF68
Attributes
Merged source attributes and domain-specific metadata.
Alog P
3
In Ch I
InChI=1S/C21H21NO4/c1-12-14-5-6-18(24-2)21(26-4)16(14)11-22-8-7-13-9-17(23)19(25-3)10-15(13)20(12)22/h5-6,9-11H,7-8H2,1-4H3/p+1
Mol Wt
352.4100000000001
Smiles
c1([H])c([H])c(C([H])([H])C([H])([H])N(C([H])=C(C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C2[H])C2=C3C([H])([H])[H])=C34)c4c([H])c1OC([H])([H])[H]
37 Flag
37
C Count
21
Mol Log P
3.390220000000002
N Count
1
O Count
3
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
XWCVASCMRTXXRY-UHFFFAOYSA-O
Ob Score
46.968857946.96885846.969
Suppress
1
Tcm Name
延胡索
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/延胡索/structure/Dehydrocorybulbine.mol2
Num Hdonors
1
Tcm Name En
YAN HU SUO
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Num H Donors
1
Drug Likeness
0.734
Num Hacceptors
4
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Isomeric Smiles
CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)O)OC)OC)OC
Molecule Weight
352.44
Num H Acceptors
3
Canonical Smiles
CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)O)OC)OC)OC
Herb Alias Names
59870-72-32,9,10-trimethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-olCHEMBL33436583-Hydroxy-2,9,10-trimethoxy-13-methyl-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium2,9,10-trimethoxy-13-methyl-5,6-dihydroisoquinolino(2,1-b)isoquinolin-7-ium-3-ol2,9,10-trimethoxy-13-methyl-6,7-dihydro-5H-isoquinolino(2,1-b)isoquinolin-7-ium-3-one2,9,10-trimethoxy-13-methyl-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-oneSCHEMBL16804538DTXSID301045755
Molecular Weight
352.150
Molecular Volume
237
Molecular Weight
337
Molecule Formula
C21H22NO4+
Molecular Formula
C21H22NO4+
Molecular Formula
C21H22NO3
Molecular Formula
C21H22NO4+
Num Rotatable Bonds
3
Link Ingredient Id
6165.0
Num Rotatable Bonds
3
Molecular Polar Surface Area
35
Fda Maximum Daily Dose (Fdamdd)
0.732
Quantitative Estimate Of Drug Likeness（Qed）
0.734