Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13331
- Core Entity Id
- 17986
- Source Entity Count
- 1
- Preferred Name
- Cadambine
- Name En
- Pubchem Id
- 134716644
- Smiles Canonical
- COC(=O)C1=COC(C2C1CC34C5=C(CCN3CC2O4)C6=CC=CC=C6N5)OC7C(C(C(C(O7)CO)O)O)O
- Molecular Formula
- C27H32N2O10
- Molecular Weight
- 544.5570
- Inchikey
- OVRROYYXOBYCSR-QUXSSVLGSA-N
- Inchi
- InChI=1S/C27H32N2O10/c1-35-24(34)15-11-36-25(38-26-22(33)21(32)20(31)18(10-30)37-26)19-14(15)8-27-23-13(6-7-29(27)9-17(19)39-27)12-4-2-3-5-16(12)28-23/h2-5,11,14,17-22,25-26,28,30-33H,6-10H2,1H3/t14-,17-,18-,19+,20-,21+,22-,25+,26+,27+/m1/s1
- Isomeric Smiles
- COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@]34C5=C(CCN3C[C@H]2O4)C6=CC=CC=C6N5)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5566
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cadambine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cadambine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cadambine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cadambine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cadambine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
54422-49-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
54422-49-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763156
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763156
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0201402
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0201402
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N9572
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9572
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (1S,15S,16S,17S,21S)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,23-dioxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (1S,15S,16S,17S,21S)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,23-dioxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
54422-49-0AKOS040763156CS-0201402HY-N9572Methyl (1S,15S,16S,17S,21S)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,23-dioxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019240
Tcmid
2844
Sym Map
SMIT14543
Tcm Id
6035
Pub Chem
134716644217238313085067398038
Tcmbank
TCMBANKIN004007
Etcm Ingredient
Cadambine
Itcmdb Generated
ITX-INGREDIENT-E6F7D58466B4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H32N2O10/c1-35-24(34)15-11-36-25(38-26-22(33)21(32)20(31)18(10-30)37-26)19-14(15)8-27-23-13(6-7-29(27)9-17(19)39-27)12-4-2-3-5-16(12)28-23/h2-5,11,14,17-22,25-26,28,30-33H,6-10H2,1H3/t14-,17-,18-,19+,20-,21+,22-,25+,26+,27+/m1/s1
Mol Wt
544.5570000000002
Smiles
COC(=O)C1=COC(C2C1CC34C5=C(CCN3CC2O4)C6=CC=CC=C6N5)OC7C(C(C(C(O7)CO)O)O)O
Mol Log P
-0.5565999999999991
Version
v1,v2
In Ch Ikey
OVRROYYXOBYCSR-QUXSSVLGSA-N
Suppress
0
Num Hdonors
5
Drug Likeness
0.314
Num Hacceptors
11
Isomeric Smiles
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@]34C5=C(CCN3C[C@H]2O4)C6=CC=CC=C6N5)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Canonical Smiles
COC(=O)C1=COC(C2C1CC34C5=C(CCN3CC2O4)C6=CC=CC=C6N5)OC7C(C(C(C(O7)CO)O)O)O
Herb Alias Names
54422-49-0HY-N9572AKOS040763156CS-0201402Methyl (1S,15S,16S,17S,21S)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,23-dioxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate
Molecular Weight
544.210
Molecular Weight
544.5 g/mol
Molecule Formula
C27H32N2O10
Molecular Formula
C27H32N2O10
Molecular Formula
C27H32N2O10
Molecular Formula
C27H32N2O10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.930
Quantitative Estimate Of Drug Likeness（Qed）
0.314