Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25344
- Core Entity Id
- 31364
- Source Entity Count
- 1
- Preferred Name
- Macrocalyxoformin e
- Name En
- Pubchem Id
- 88686607
- Smiles Canonical
- CON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C=CCl)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5
- Molecular Formula
- C27H23ClN6O5S2
- Molecular Weight
- 611.1050
- Inchikey
- ZXMBSKIMJAIKHN-LXXCYVLBSA-N
- Inchi
- InChI=1S/C27H23ClN6O5S2/c1-38-32-18(22-31-27(29)41-33-22)23(35)30-19-24(36)34-20(17(12-13-28)14-40-25(19)34)26(37)39-21(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,19,21,25H,14H2,1H3,(H,30,35)(H2,29,31,33)/b13-12+,32-18+/t19?,25-/m1/s1
- Isomeric Smiles
- CO/N=C(\C1=NSC(=N1)N)/C(=O)NC2[C@@H]3N(C2=O)C(=C(CS3)/C=C/Cl)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5
- Cas Id
- Ob Score
- Mol Logp
- 3.2101
- Num H Donors
- 2
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Macrocalyxoformin E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Macrocalyxoformin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Macrocalyxoformin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
大萼变型香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA E BIAN XING XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SCHEMBL10890216
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10890216
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大萼变型香茶菜DA E BIAN XING XIANG CHA CAISCHEMBL10890216
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034120
Tcmid
13307
Pub Chem
88686607
Tcmbank
TCMBANKIN043615
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H23ClN6O5S2/c1-38-32-18(22-31-27(29)41-33-22)23(35)30-19-24(36)34-20(17(12-13-28)14-40-25(19)34)26(37)39-21(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,19,21,25H,14H2,1H3,(H,30,35)(H2,29,31,33)/b13-12+,32-18+/t19?,25-/m1/s1
Mol Wt
611.1050000000002
Mol Log P
3.210100000000002
In Ch Ikey
ZXMBSKIMJAIKHN-LXXCYVLBSA-N
Tcm Name
大萼变型香茶菜
Tcm Name2
DA E BIAN XING XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/13314.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.161
Num Hacceptors
11
Isomeric Smiles
CO/N=C(\C1=NSC(=N1)N)/C(=O)NC2[C@@H]3N(C2=O)C(=C(CS3)/C=C/Cl)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5
Canonical Smiles
CON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C=CCl)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5
Herb Alias Names
SCHEMBL10890216
Molecular Formula
C27H23ClN6O5S2
Num Rotatable Bonds
9