ITCMDBv1
IngredientID 23222

Jatrorrhizine

C20H20NO4+

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Reference: 2Target: 12Links: 26
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23222
Core Entity Id
28997
Source Entity Count
1
Preferred Name
Jatrorrhizine
Name En
Pubchem Id
72323
Smiles Canonical
c1(O[H])c([H])c(C([H])([H])C([H])([H])N(C([H])=C(C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])C2=C3[H])=C34)c4c([H])c1OC([H])([H])[H]
Molecular Formula
C20H20NO4+
Molecular Weight
338.3830
Inchikey
MXTLAHSTUOXGQF-UHFFFAOYSA-O
Inchi
InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1
Isomeric Smiles
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC
Cas Id
3621-38-3
Ob Score
30.4369
Mol Logp
3.0818
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
0.7460
Polar Surface Area
55.0000
Molecular Volume
229.0000
Alogp
2.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Jatrorrhizine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Jatrorrhizine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jatrorrhizine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
jatrorrhizine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黄芩
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Scutellaria baicalensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-2,9,10-trimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-2,9,10-trimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium
Role
alias
Source
HERB_v2
Preferred
No
Name
3621-38-3
Role
alias
Source
HERB_v2
Preferred
No
Name
3621-38-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8,13,13a-tetradehydro-3-hydroxy-2,9,10-trimethoxyberbinium
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8,13,13a-tetradehydro-3-hydroxy-2,9,10-trimethoxyberbinium
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6087
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6087
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL251055
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL251055
Role
alias
Source
HERB_v2
Preferred
No
Name
Yatrorizine
Role
alias
Source
HERB_v2
Preferred
No
Name
Yatrorizine
Role
alias
Source
itcmdb_public
Preferred
No
Name
jateorrhizine
Role
alias
Source
HERB_v2
Preferred
No
Name
jateorrhizine
Role
alias
Source
itcmdb_public
Preferred
No
Name
neprotin
Role
alias
Source
HERB_v2
Preferred
No
Name
neprotin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Jatrorrizine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
jatrorrizine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1168-00-9
Role
alias
Source
TCMBank
Preferred
No
Name
2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol iodide
Role
alias
Source
TCMBank
Preferred
No
Name
7,8,13,13alpha-Tetradehydro-3-hydroxy-2,9,10-trimethoxyberbinium
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NURFL
Role
alias
Source
TCMBank
Preferred
No
Name
Ambap3621-38-3
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1990190
Role
alias
Source
TCMBank
Preferred
No
Name
Jatrorrhizine, iodide
Role
alias
Source
TCMBank
Preferred
No
Name
KB-78657
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-93137
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100433
Role
alias
Source
TCMBank
Preferred
No
Name
iatrorrhizine
Role
alias
Source
TCMBank
Preferred
No
Name
jatrorhizinc
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

黄芩Scutellaria baicalensis2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol3-Hydroxy-2,9,10-trimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium3621-38-37,8,13,13a-tetradehydro-3-hydroxy-2,9,10-trimethoxyberbiniumCHEBI:6087CHEMBL251055Yatrorizinejateorrhizineneprotin2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinalJatrorrizine1168-00-92,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol iodide7,8,13,13alpha-Tetradehydro-3-hydroxy-2,9,10-trimethoxyberbiniumAC1NURFLAmbap3621-38-3CHEMBL1990190Jatrorrhizine, iodideKB-78657NSC-93137Q-100433iatrorrhizinejatrorhizinc

Cross References

Trusted external identifiers retained for this final record.

Cas
3621-38-3
Hit
C0162
Herb
HBIN031499HBIN031501
Npass
NPC13826
Tcmid
11848
Tcmsp
MOL006397MOL000789
Sym Map
SMIT00247SMIT00358
Tcm Id
329111996119971199811999120001200112002120031200414044140451404615096150971733417335173361914121213212142121521216212172121821219247832478424785247862478724788247892479024791247922479324794
Pub Chem
72323
Tcmbank
TCMBANKIN040147TCMBANKIN061673
Itcmdb Generated
ITX-INGREDIENT-EBF2BFE066B5

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredients,Metabolic ingredients
Alog P
2
In Ch I
InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1
Mol Wt
338.3830000000001
Cas Id
3621-38-3
Smiles
c1(O[H])c([H])c(C([H])([H])C([H])([H])N(C([H])=C(C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])C2=C3[H])=C34)c4c([H])c1OC([H])([H])[H]
37 Flag
37
C Count
20
Mol Log P
3.081800000000001
N Count
1
O Count
4
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
MXTLAHSTUOXGQF-UHFFFAOYSA-O
Ob Score
30.4368707430.437
Suppress
0
Tcm Name
黄芩
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄芩/structure/jatrorrhizine.mol2
Num Hdonors
1
Tcm Name En
Scutellaria baicalensis
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Num H Donors
2
Drug Likeness
0.746
Num Hacceptors
4
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Isomeric Smiles
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC
Molecule Weight
380.5
Num H Acceptors
4
Canonical Smiles
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC
Herb Alias Names
3621-38-3neprotinjateorrhizine2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-olYatrorizine3-Hydroxy-2,9,10-trimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium7,8,13,13a-tetradehydro-3-hydroxy-2,9,10-trimethoxyberbiniumCHEBI:6087CHEMBL251055
Molecular Volume
229
Molecular Weight
339
Molecule Formula
C20H20NO4|C20H20NO4+|C20H40NO4
Molecular Formula
C20H20NO4
Molecular Formula
C20H20NO4+
Num Rotatable Bonds
3
Num Rotatable Bonds
3
Molecular Polar Surface Area
55