Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16850
- Core Entity Id
- 21898
- Source Entity Count
- 1
- Preferred Name
- Desoxycordifoline
- Name En
- Pubchem Id
- 21577866
- Smiles Canonical
- COC(=O)C1=COC(C(C1CC2=C3C(=CC(=N2)C(=O)O)C4=CC=CC=C4N3)C=C)OC5C(C(C(C(O5)CO)O)O)O
- Molecular Formula
- C28H30N2O11
- Molecular Weight
- 570.5510
- Inchikey
- APMZCJQXEGDAIT-HFPCJCFDSA-N
- Inchi
- InChI=1S/C28H30N2O11/c1-3-12-14(8-18-21-15(9-19(29-18)25(35)36)13-6-4-5-7-17(13)30-21)16(26(37)38-2)11-39-27(12)41-28-24(34)23(33)22(32)20(10-31)40-28/h3-7,9,11-12,14,20,22-24,27-28,30-34H,1,8,10H2,2H3,(H,35,36)/t12-,14+,20-,22-,23+,24-,27+,28+/m1/s1
- Isomeric Smiles
- COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC2=C3C(=CC(=N2)C(=O)O)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.6049
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Desoxycordifoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Desoxycordifoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
desoxycordifoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(((2S,3R,4S)-5-(Methoxycarbonyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-vinyl-3,4-dihydro-2H-pyran-4-yl)methyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(((2S,3R,4S)-5-(Methoxycarbonyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-vinyl-3,4-dihydro-2H-pyran-4-yl)methyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
21451-50-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
21451-50-3
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(((2S,3R,4S)-5-(Methoxycarbonyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-vinyl-3,4-dihydro-2H-pyran-4-yl)methyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid21451-50-3
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023494
Tcmid
5271
Pub Chem
2157786673803279
Tcmbank
TCMBANKIN043137
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H30N2O11/c1-3-12-14(8-18-21-15(9-19(29-18)25(35)36)13-6-4-5-7-17(13)30-21)16(26(37)38-2)11-39-27(12)41-28-24(34)23(33)22(32)20(10-31)40-28/h3-7,9,11-12,14,20,22-24,27-28,30-34H,1,8,10H2,2H3,(H,35,36)/t12-,14+,20-,22-,23+,24-,27+,28+/m1/s1
Mol Wt
570.5510000000004
Smiles
COC(=O)C1=COC(C(C1CC2=C3C(=CC(=N2)C(=O)O)C4=CC=CC=C4N3)C=C)OC5C(C(C(C(O5)CO)O)O)O
Mol Log P
0.6048999999999998
In Ch Ikey
APMZCJQXEGDAIT-HFPCJCFDSA-N
Mol2 Path
/TCM_database/2007_3d_all/05272.mol2
Reference
2178
Num Hdonors
6
Drug Likeness
0.163
Num Hacceptors
11
Isomeric Smiles
COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC2=C3C(=CC(=N2)C(=O)O)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Canonical Smiles
COC(=O)C1=COC(C(C1CC2=C3C(=CC(=N2)C(=O)O)C4=CC=CC=C4N3)C=C)OC5C(C(C(C(O5)CO)O)O)O
Herb Alias Names
21451-50-31-(((2S,3R,4S)-5-(Methoxycarbonyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-vinyl-3,4-dihydro-2H-pyran-4-yl)methyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
Molecular Weight
570.5 g/mol
Molecular Formula
C28H30N2O11
Molecular Formula
C28H30N2O11
Num Rotatable Bonds
8