ITCMDBv1
IngredientID 33419

Sinomenine

C19H23NO4

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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: 9Ingredient: 1Reference: 12Target: 12Links: 33
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33419
Core Entity Id
40337
Source Entity Count
1
Preferred Name
Sinomenine
Name En
Pubchem Id
5459308
Smiles Canonical
CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=C(C=C4)OC)O)OC
Molecular Formula
C19H23NO4
Molecular Weight
329.3960
Inchikey
INYYVPJSBIVGPH-QHRIQVFBSA-N
Inchi
InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1
Isomeric Smiles
CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC
Cas Id
115-53-7
Ob Score
46.0882
Mol Logp
2.0181
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
0.8990
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Sinomenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sinomenine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sinomenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sinomenine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
sinomenine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(9alpha,13alpha,14alpha)-7,8-Didehydro-4-hydroxy-3,7-dimethoxy-17-methylmorphinan-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
115-53-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
115-53-7
Role
alias
Source
HERB_v2
Preferred
No
Name
365602_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
5-21-13-00516 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
7,8-Didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-9-alpha,13-alpha,14-alpha-morphinan-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
9-alpha,13-alpha,14-alpha-Morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
BCBcMAP01_000195
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0095280
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002627
Role
alias
Source
TCMBank
Preferred
No
Name
C09643
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1550
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 1550
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1550
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coculine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coculine
Role
alias
Source
HERB_v2
Preferred
No
Name
Coculine
Role
alias
Source
TCMBank
Preferred
No
Name
Cucoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cucoline
Role
alias
Source
TCMBank
Preferred
No
Name
Cucoline
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 204-094-6
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-094-6
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 204-094-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBio3_002127
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002508
Role
alias
Source
TCMBank
Preferred
No
Name
Kukoline
Role
alias
Source
HERB_v2
Preferred
No
Name
Kukoline
Role
alias
Source
TCMBank
Preferred
No
Name
Kukoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00161641-01
Role
alias
Source
TCMBank
Preferred
No
Name
SINOMENIN
Role
alias
Source
HERB_v2
Preferred
No
Name
SINOMENIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMP1_000273
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001144
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1505253
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-06056
Role
alias
Source
TCMBank
Preferred
No
Name
Sabianine A
Role
alias
Source
HERB_v2
Preferred
No
Name
Sabianine A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sabianine A
Role
alias
Source
TCMBank
Preferred
No
Name
Sinomenine
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001242
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001134
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001981
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001621
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-63LT81K70N
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-63LT81K70N
Role
alias
Source
HERB_v2
Preferred
No
Name
UPCMLD-DP085:001
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(9alpha,13alpha,14alpha)-7,8-Didehydro-4-hydroxy-3,7-dimethoxy-17-methylmorphinan-6-one115-53-7365602_ALDRICH5-21-13-00516 (Beilstein Handbook Reference)7,8-Didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-9-alpha,13-alpha,14-alpha-morphinan-6-one9-alpha,13-alpha,14-alpha-Morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-BCBcMAP01_000195BRN 0095280BSPBio_002627C09643CCRIS 1550CoculineCucolineEINECS 204-094-6KBio3_002127KBioGR_002508KukolineNCGC00161641-01SINOMENINSMP1_000273SPBio_001144SPECTRUM1505253STOCK1N-06056Sabianine ASpectrum2_001242Spectrum3_001134Spectrum4_001981Spectrum5_001621UNII-63LT81K70NUPCMLD-DP085:001

Cross References

Trusted external identifiers retained for this final record.

Cas
115-53-7
Hit
C0538
Herb
HBIN044111
Npass
NPC298339
Tcmid
19939
Tcmsp
MOL000625MOL012920
Sym Map
SMIT01618SMIT03180
Tcm Id
23911944
Pub Chem
5459308
Tcmbank
TCMBANKIN000054
Etcm Ingredient
sinomenine
Itcmdb Generated
ITX-INGREDIENT-468E00EB6112

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1
Mol Wt
329.3960000000001
Cas Id
115-53-7
Smiles
CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=C(C=C4)OC)O)OC
Mol Log P
2.0181
Version
v1,v2
In Ch Ikey
INYYVPJSBIVGPH-QHRIQVFBSA-N
Ob Score
46.08822687
Suppress
1
Num Hdonors
1
Drug Likeness
0.899
Num Hacceptors
5
Isomeric Smiles
CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC
Molecule Weight
327.41|329.38
Canonical Smiles
CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=C(C=C4)OC)O)OC
Herb Alias Names
115-53-7KukolineCucolineCoculineSabianine ACCRIS 1550SINOMENINEINECS 204-094-6UNII-63LT81K70N
Molecular Weight
327.150
Molecular Weight
329.39
Molecule Formula
C19H23NO4
Molecular Formula
C19H21NO4
Molecular Formula
C19H23NO4
Molecular Formula
C19H23NO4
Num Rotatable Bonds
2
Link Ingredient Id
1618.0
Fda Maximum Daily Dose (Fdamdd)
0.901
Quantitative Estimate Of Drug Likeness（Qed）
0.896