Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Reference: 1Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29605
- Core Entity Id
- 36089
- Source Entity Count
- 1
- Preferred Name
- Phellodendrine
- Name En
- Pubchem Id
- 12305144
- Smiles Canonical
- c1(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])[N@H](C([H])([H])[H])(C([H])([H])c(c([H])c(OC([H])([H])[H])c(O[H])c2[H])c2C3([H])[H])[C@@]34[H])c4c([H])c1O[H]
- Molecular Formula
- C20H24NO4+
- Molecular Weight
- 342.4150
- Inchikey
- RBBVPNQTBKHOEQ-KKSFZXQISA-O
- Inchi
- InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1
- Isomeric Smiles
- C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C4C2)OC)O)O)OC
- Cas Id
- 6873-13-8
- Ob Score
- 2.6106
- Mol Logp
- 2.9151
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8240
- Polar Surface Area
- 59.0000
- Molecular Volume
- 237.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phellodendrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phellodendrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phellodendrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
phellodendrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
phellodendrine
Role
preferred
Source
ETCM_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
(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6873-13-8
Role
alias
Source
HERB_v2
Preferred
No
Name
6873-13-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Dibenzo(a,g)quinolizinium, 5,8,13,13a-tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-, (7S-cis)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Dibenzo(a,g)quinolizinium, 5,8,13,13a-tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-, (7S-cis)-
Role
alias
Source
HERB_v2
Preferred
No
Name
AR68S526RB
Role
alias
Source
HERB_v2
Preferred
No
Name
AR68S526RB
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50218855
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50218855
Role
alias
Source
HERB_v2
Preferred
No
Name
OB-5 Compound
Role
alias
Source
itcmdb_public
Preferred
No
Name
OB-5 Compound
Role
alias
Source
HERB_v2
Preferred
No
Name
Phallodendrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Phallodendrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-AR68S526RB
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-AR68S526RB
Role
alias
Source
HERB_v2
Preferred
No
Name
pellodendrine
Role
alias
Source
HERB_v2
Preferred
No
Name
pellodendrine
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.
黄柏Phellodendron chinense(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol6873-13-86H-Dibenzo(a,g)quinolizinium, 5,8,13,13a-tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-, (7S-cis)-AR68S526RBDTXSID50218855OB-5 CompoundPhallodendrinUNII-AR68S526RBpellodendrine2.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.
Cas
6873-13-8
Herb
HBIN039439
Tcmid
17051
Tcmsp
MOL002642MOL002901
Sym Map
SMIT00354
Tcm Id
182318252046623530
Pub Chem
12305144308140559819
Tcmbank
TCMBANKIN043666
Etcm Ingredient
phellodendrine
Itcmdb Generated
ITX-INGREDIENT-7898EEC0921A
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Other ingredients,Metabolic ingredients
Alog P
3
In Ch I
InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1
Mol Wt
342.415
Cas Id
6873-13-8
Smiles
c1(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])[N@H](C([H])([H])[H])(C([H])([H])c(c([H])c(OC([H])([H])[H])c(O[H])c2[H])c2C3([H])[H])[C@@]34[H])c4c([H])c1O[H]
37 Flag
37
C Count
20
Mol Log P
2.915100000000002
N Count
1
O Count
4
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
RBBVPNQTBKHOEQ-KKSFZXQISA-O
Ob Score
2.6106042.6106040052.611
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/phellodendrine.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
0.824
Num Hacceptors
4
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Isomeric Smiles
C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C4C2)OC)O)O)OC
Molecule Weight
342.45
Num H Acceptors
4
Canonical Smiles
C[N+]12CCC3=CC(=C(C=C3C1CC4=CC(=C(C=C4C2)OC)O)O)OC
Herb Alias Names
Phallodendrin6873-13-8OB-5 CompoundAR68S526RB(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diolUNII-AR68S526RBDTXSID502188556H-Dibenzo(a,g)quinolizinium, 5,8,13,13a-tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-, (7S-cis)-pellodendrine
Molecular Weight
342.170
Molecular Volume
237
Molecular Weight
343
Molecule Formula
C20H24NO4+
Molecular Formula
C20H24NO4+
Molecular Formula
C20H24NO4
Molecular Formula
C20H24NO4+
Num Rotatable Bonds
2
Num Rotatable Bonds
2
Molecular Polar Surface Area
59
Fda Maximum Daily Dose (Fdamdd)
0.986
Quantitative Estimate Of Drug Likeness（Qed）
0.824