ITCMDBv1
IngredientID 25862

Menisperine

C21H26NO4+

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25862
Core Entity Id
31938
Source Entity Count
1
Preferred Name
Menisperine
Name En
Pubchem Id
161487
Smiles Canonical
C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC)C
Molecular Formula
C21H26NO4+
Molecular Weight
356.4420
Inchikey
XQINTCORIZHGFD-AWEZNQCLSA-O
Inchi
InChI=1S/C21H25NO4/c1-22(2)9-8-13-11-16(25-4)21(26-5)19-17(13)14(22)10-12-6-7-15(24-3)20(23)18(12)19/h6-7,11,14H,8-10H2,1-5H3/p+1
Isomeric Smiles
C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC)C
Cas Id
17669-18-0
Ob Score
26.1668
Mol Logp
3.3147
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
0.8570
Polar Surface Area
48.0000
Molecular Volume
277.0000
Alogp
4.0000

Names

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

Name
Menisperine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Menisperine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Menisperine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Meruspermine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Meruspermine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Meruspermine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
menisperine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
menisperine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
黄柏(黄檗);南天竹子;胡椒花椒;夏天无;秃疮花;黄柏;蝙蝠葛根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG BAI;NAN TIAN ZHU ZI;HU JIAO HUA JIAO;TU CHUANG HUA;BIAN FU GE GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Amur Corktree;Common Nandina Fruit;Japanese Pricklyash;Decumbent Corydalis;Slenderstalk Dicranostigma;Asiatic Moonseed Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6aS)-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-11-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aS)-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-11-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6as)-11-hydroxy-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinolinium
Role
alias
Source
TCMBank
Preferred
No
Name
(6as)-11-hydroxy-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinolinium
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6as)-11-hydroxy-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinolinium
Role
alias
Source
HERB_v2
Preferred
No
Name
(9S)-3-HYDROXY-4,15,16-TRIMETHOXY-10,10-DIMETHYL-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(17),2(7),3,5,13,15-HEXAEN-10-IUM
Role
alias
Source
TCMBank
Preferred
No
Name
(chakranine, or isocorydinium cation)
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-11-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-11-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
25342-82-9
Role
alias
Source
TCMBank
Preferred
No
Name
25342-82-9
Role
alias
Source
HERB_v2
Preferred
No
Name
25342-82-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Dibenzo(de,g)quinolinium, 5,6,6a,7-tetrahydro-11-hydroxy-1,2,10-trimethoxy-6,6-dimethyl-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
7224-59-1
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L4PIF
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q57X7
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1186240
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1186240
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1186240
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL175775
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL175775
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK5D5779
Role
alias
Source
TCMBank
Preferred
No
Name
Chackranine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chackranine
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70948187
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70948187
Role
alias
Source
itcmdb_public
Preferred
No
Name
FL66980000
Role
alias
Source
itcmdb_public
Preferred
No
Name
FL66980000
Role
alias
Source
HERB_v2
Preferred
No
Name
Isocorydine methochloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isocorydine methochloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Menisperine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Menisperine
Role
alias
Source
TCMBank
Preferred
No
Name
Menisperine
Role
alias
Source
HERB_v2
Preferred
No
Name
Menispermine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Menispermine
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_042007
Role
alias
Source
TCMBank
Preferred
No
Name
NIOSH/FL6698000
Role
alias
Source
HERB_v2
Preferred
No
Name
NIOSH/FL6698000
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC1580869
Role
alias
Source
TCMBank
Preferred
No
Name
meruspermine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Meruspermine黄柏(黄檗);南天竹子;胡椒花椒;夏天无;秃疮花;黄柏;蝙蝠葛根HUANG BAI;NAN TIAN ZHU ZI;HU JIAO HUA JIAO;TU CHUANG HUA;BIAN FU GE GENAmur Corktree;Common Nandina Fruit;Japanese Pricklyash;Decumbent Corydalis;Slenderstalk Dicranostigma;Asiatic Moonseed Root(6aS)-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-11-ol(6as)-11-hydroxy-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinolinium(9S)-3-HYDROXY-4,15,16-TRIMETHOXY-10,10-DIMETHYL-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(17),2(7),3,5,13,15-HEXAEN-10-IUM(chakranine, or isocorydinium cation)1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-11-ol25342-82-94H-Dibenzo(de,g)quinolinium, 5,6,6a,7-tetrahydro-11-hydroxy-1,2,10-trimethoxy-6,6-dimethyl-, (S)-7224-59-1AC1L4PIFAC1Q57X7CHEMBL1186240CHEMBL175775CTK5D5779ChackranineDTXSID70948187FL66980000Isocorydine methochlorideMenispermineNCI60_042007NIOSH/FL6698000ZINC1580869

Cross References

Trusted external identifiers retained for this final record.

Cas
17669-18-0
Herb
HBIN034738HBIN034771
Npass
NPC259732NPC306555
Tcmid
1370923914
Tcmsp
MOL000794MOL006402
Sym Map
SMIT00077SMIT01940
Tcm Id
233052330627572765
Pub Chem
16148730358
Tcmbank
TCMBANKIN044096TCMBANKIN053945TCMBANKIN057999
Etcm Ingredient
menisperine
Itcmdb Generated
ITX-INGREDIENT-AFAD8349F9B5ITX-INGREDIENT-CF721296ADC1ITX-INGREDIENT-D9B26D7827F5

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredients,Metabolic ingredientsOther ingredients
Alog P
4
In Ch I
InChI=1S/C21H25NO4/c1-22(2)9-8-13-11-16(25-4)21(26-5)19-17(13)14(22)10-12-6-7-15(24-3)20(23)18(12)19/h6-7,11,14H,8-10H2,1-5H3/p+1InChI=1S/C21H25NO4/c1-22(2)9-8-13-11-16(25-4)21(26-5)19-17(13)14(22)10-12-6-7-15(24-3)20(23)18(12)19/h6-7,11,14H,8-10H2,1-5H3/p+1/t14-/m0/s1
Mol Wt
356.4420000000001
Cas Id
17669-18-0
Smiles
C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC)Cc1(OC([H])([H])[H])c(O[H])c(c2c(c(c([H])c(OC([H])([H])[H])c2OC([H])([H])[H])C([H])([H])C([H])([H])N3(C([H])([H])[H])C([H])([H])[H])[C@]3([H])C4([H])[H])c4c([H])c1[H]
37 Flag
37
C Count
23
Mol Log P
3.314700000000002
N Count
1
O Count
4
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
XQINTCORIZHGFD-AWEZNQCLSA-OXQINTCORIZHGFD-UHFFFAOYSA-O
Ob Score
26.1667629526.16676326.167
Suppress
0
Tcm Name
黄柏(黄檗);南天竹子;胡椒花椒;夏天无;秃疮花;黄柏;蝙蝠葛根
Tcm Name2
HUANG BAI;NAN TIAN ZHU ZI;HU JIAO HUA JIAO;TU CHUANG HUA;BIAN FU GE GEN
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄柏/structure/menisperine.mol2/TCM_database/2003_3d_all/5290.mol2
Reference
2, 512, 658, 5508
Num Hdonors
1
Tcm Name En
Amur Corktree;Common Nandina Fruit;Japanese Pricklyash;Decumbent Corydalis;Slenderstalk Dicranostigma;Asiatic Moonseed Root
Num H Donors
2
Drug Likeness
0.857
Num Hacceptors
4
Isomeric Smiles
C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC)CC[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC)C
Molecule Weight
356.48
Num H Acceptors
4
Canonical Smiles
C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC)C
Herb Alias Names
25342-82-9Chackranine(6as)-11-hydroxy-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinoliniumIsocorydine methochlorideNIOSH/FL6698000FL66980000(6aS)-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-11-olCHEMBL1186240DTXSID70948187
Molecular Weight
356.190
Molecular Volume
277
Molecular Weight
356.4 g/mol
Molecule Formula
C21H26NO4+
Molecular Formula
C21H26NO4+
Molecular Formula
C21H26NO4C21H26NO4+
Molecular Formula
C21H26NO4+
Num Rotatable Bonds
3
Num Rotatable Bonds
5
Molecular Polar Surface Area
48
Fda Maximum Daily Dose (Fdamdd)
0.944
Quantitative Estimate Of Drug Likeness（Qed）
0.857