Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 21Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28141
- Core Entity Id
- 34465
- Source Entity Count
- 1
- Preferred Name
- (-)-oblongine
- Name En
- Pubchem Id
- 157129
- Smiles Canonical
- C[N+]1(CCC2=C(C1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)O)C
- Molecular Formula
- C19H24NO3+
- Molecular Weight
- 314.4050
- Inchikey
- POJZOQWVMMYVBU-INIZCTEOSA-O
- Inchi
- InChI=1S/C19H23NO3/c1-20(2)11-10-14-6-9-17(23-3)19(22)18(14)16(20)12-13-4-7-15(21)8-5-13/h4-9,16H,10-12H2,1-3H3,(H-,21,22)/p+1
- Isomeric Smiles
- C[N+]1(CCC2=C(C1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)O)C
- Cas Id
- Ob Score
- 2.0995
- Mol Logp
- 3.0227
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8560
- Polar Surface Area
- 50.0000
- Molecular Volume
- 223.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Oblongine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-oblongine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-oblongine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-Oblongine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-oblongine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-oblongine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
黄柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Phellodendron chinense
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S)-8-HYDROXY-1-[(4-HYDROXYPHENYL)METHYL]-7-METHOXY-2,2-DIMETHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-2-IUM
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S)-8-HYDROXY-1-[(4-HYDROXYPHENYL)METHYL]-7-METHOXY-2,2-DIMETHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-2-IUM
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3,4-Tetrahydro-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethylisoquinolinium
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3,4-Tetrahydro-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethylisoquinolinium
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
152230-57-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
152230-57-4
Role
alias
Source
HERB_v2
Preferred
No
Name
60008-01-7
Role
alias
Source
HERB_v2
Preferred
No
Name
60008-01-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948179
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948179
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175045
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175045
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL457373
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL457373
Role
alias
Source
itcmdb_public
Preferred
No
Name
CID 173713
Role
alias
Source
HERB_v2
Preferred
No
Name
CID 173713
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-66296
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-66296
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001317701
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001317701
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70208713
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70208713
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoquinolinium, 1,2,3,4-tetrahydro-8-hydroxy-1-((4-hydroxyphenyl)methyl)-7-methoxy-2,2-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoquinolinium, 1,2,3,4-tetrahydro-8-hydroxy-1-((4-hydroxyphenyl)methyl)-7-methoxy-2,2-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oblongine
Role
alias
Source
HERB_v2
Preferred
No
Name
Oblongine chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oblongine chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Oblongine?
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
Aliases
Additional names normalized into the restored final schema.
(+)-oblongine黄柏Phellodendron chinense(1S)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol(1S)-8-HYDROXY-1-[(4-HYDROXYPHENYL)METHYL]-7-METHOXY-2,2-DIMETHYL-3,4-DIHYDRO-1H-ISOQUINOLIN-2-IUM1,2,3,4-Tetrahydro-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethylisoquinolinium1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol152230-57-460008-01-7AKOS032948179CHEBI:175045CHEMBL457373CID 173713DA-66296DTXSID001317701DTXSID70208713Isoquinolinium, 1,2,3,4-tetrahydro-8-hydroxy-1-((4-hydroxyphenyl)methyl)-7-methoxy-2,2-dimethyl-OblongineOblongine chlorideOblongine?2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037655HBIN037656
Npass
NPC85130
Tcmid
37125
Tcmsp
MOL006365
Sym Map
SMIT08004SMIT25776
Pub Chem
157129173713
Tcmbank
TCMBANKIN015479TCMBANKIN049417
Etcm Ingredient
(-)-oblongineoblongine
Itcmdb Generated
ITX-INGREDIENT-0B566C085CCEITX-INGREDIENT-19B4E9CC9525ITX-INGREDIENT-E9594E017FDF
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredientsMetabolic ingredients
Alog P
3
In Ch I
InChI=1S/C19H23NO3/c1-20(2)11-10-14-6-9-17(23-3)19(22)18(14)16(20)12-13-4-7-15(21)8-5-13/h4-9,16H,10-12H2,1-3H3,(H-,21,22)/p+1InChI=1S/C19H23NO3/c1-20(2)11-10-14-6-9-17(23-3)19(22)18(14)16(20)12-13-4-7-15(21)8-5-13/h4-9,16H,10-12H2,1-3H3,(H-,21,22)/p+1/t16-/m0/s1
Mol Wt
314.4050000000001
Smiles
C[N+]1(CCC2=C(C1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)O)Cc1([H])c([H])c(C([H])([H])C([H])([H])N(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])c3c([H])c([H])c(O[H])c([H])c3[H])c2c(O[H])c1OC([H])([H])[H]
37 Flag
37
C Count
19
Mol Log P
3.022700000000001
N Count
1
O Count
3
P Count
0
S Count
0
Version
v1,v2v2
In Ch Ikey
POJZOQWVMMYVBU-INIZCTEOSA-OPOJZOQWVMMYVBU-UHFFFAOYSA-O
Ob Score
2.0995152.0995150882.1
Suppress
0
Tcm Name
黄柏
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄柏/structure/(-)-Oblongine.mol2
Num Hdonors
2
Tcm Name En
Phellodendron chinense
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Num H Donors
3
Drug Likeness
0.856
Num Hacceptors
3
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Isomeric Smiles
C[N+]1(CCC2=C(C1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)O)CC[N+]1(CCC2=C([C@@H]1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)O)C
Molecule Weight
314.44
Num H Acceptors
3
Canonical Smiles
C[N+]1(CCC2=C(C1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)O)C
Herb Alias Names
OblongineOblongine?152230-57-41-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol1,2,3,4-Tetrahydro-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethylisoquinolinium1,2,3,4-Tetrahydro-8-hydroxy-1-((4-hydroxyphenyl)methyl)-7-methoxy-2,2-dimethylisoquinoliniumCHEMBL457373CHEBI:175045DTXSID001317701
Molecular Weight
314.180349.140
Molecular Volume
223
Molecular Weight
315
Molecular Formula
C19H24ClNO3C19H24NO3+
Molecular Formula
C19H24NO3C19H24NO3+
Molecular Formula
C19H24NO3+
Num Rotatable Bonds
3
Num Rotatable Bonds
3
Molecular Polar Surface Area
50
Fda Maximum Daily Dose (Fdamdd)
0.954
Quantitative Estimate Of Drug Likeness（Qed）
0.856