Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34074
- Core Entity Id
- 41070
- Source Entity Count
- 1
- Preferred Name
- S-trans-n-methyltetrahydrocolumbamine
- Name En
- Pubchem Id
- 5319782
- Smiles Canonical
- C([H])([H])([H])Oc1c([H])c(C([H])([H])C([H])([H])[N@@H](C([H])([H])[H])(C([H])([H])c(c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2[H])c2C3([H])[H])[C@@]34[H])c4c([H])c1O[H]
- Molecular Formula
- C21H26NO4+
- Molecular Weight
- 356.4420
- Inchikey
- SXSWKAREZLTMEN-HTAPYJJXSA-O
- Inchi
- InChI=1S/C21H25NO4/c1-22-8-7-14-10-20(25-3)18(23)11-15(14)17(22)9-13-5-6-19(24-2)21(26-4)16(13)12-22/h5-6,10-11,17H,7-9,12H2,1-4H3/p+1/t17-,22+/m0/s1
- Isomeric Smiles
- C[N@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)OC)O)OC
- Cas Id
- Ob Score
- 20.5499
- Mol Logp
- 3.2181
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8580
- Polar Surface Area
- 47.9000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
S-Trans-N-Methyltetrahydrocolumbamine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(S)-trans-N-Methyltetrahydrocolumbamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(s)-trans-n-methyltetrahydrocolumbamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(s)-trans-n-methyltetrahydrocolumbamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
S-Trans-N-Methyltetrahydrocolumbamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
S-trans-N-methyltetrahydrocolumbamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
海南青牛胆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI NAN QING NIU DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hainan Tinospora
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(S)-trans-N-Methyltetrahydrocolumbamine海南青牛胆HAI NAN QING NIU DANHainan Tinospora
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044971HBIN044972
Npass
NPC73015
Tcmid
14740
Tcmsp
MOL006444
Sym Map
SMIT08058
Pub Chem
5319782
Tcmbank
TCMBANKIN007885TCMBANKIN031627TCMBANKIN054733
Etcm Ingredient
(S)-trans-N-MethyltetrahydrocolumbamineS-trans-N-methyltetrahydrocolumbamine
Itcmdb Generated
ITX-INGREDIENT-4C3992F5E46BITX-INGREDIENT-5E11096AFC33ITX-INGREDIENT-A40EED13DA7D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H25NO4/c1-22-8-7-14-10-20(25-3)18(23)11-15(14)17(22)9-13-5-6-19(24-2)21(26-4)16(13)12-22/h5-6,10-11,17H,7-9,12H2,1-4H3/p+1/t17-,22+/m0/s1
Mol Wt
356.4420000000001
Smiles
C([H])([H])([H])Oc1c([H])c(C([H])([H])C([H])([H])[N@@H](C([H])([H])[H])(C([H])([H])c(c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2[H])c2C3([H])[H])[C@@]34[H])c4c([H])c1O[H]C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)OC)OC)O)OC
Mol Log P
3.218100000000002
Version
v1
In Ch Ikey
SXSWKAREZLTMEN-HTAPYJJXSA-O
Ob Score
20.5499135920.54991420.55
Suppress
0
Tcm Name
海南青牛胆
Tcm Name2
HAI NAN QING NIU DAN
Mol2 Path
/TCM_database/2003_3d_all/5859.mol2
Reference
687
Num Hdonors
1
Tcm Name En
Hainan Tinospora
Drug Likeness
0.858
Num Hacceptors
4
Isomeric Smiles
C[N@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)OC)O)OC
Molecule Weight
356.48
Canonical Smiles
C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)OC)OC)O)OC
Molecular Weight
356.190
Molecular Weight
356.48
Molecular Formula
C21H26NO4+
Molecular Formula
C21H26NO4C21H26NO4+
Molecular Formula
C21H26NO4+
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.9760.995
Quantitative Estimate Of Drug Likeness（Qed）
0.858