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
- 15048
- Core Entity Id
- 19891
- Source Entity Count
- 1
- Preferred Name
- Commelinin
- Name En
- Pubchem Id
- 100916163
- Smiles Canonical
- C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=S)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O
- Molecular Formula
- C39H39O21S+
- Molecular Weight
- 875.7870
- Inchikey
- LAGVJTQKWJBXKY-AWJFVBHYSA-O
- Inchi
- InChI=1S/C39H38O21S/c40-17-4-1-15(2-5-17)3-6-28(46)54-13-25-31(48)33(50)36(53)39(59-25)58-24-11-19-22(56-37(24)16-7-20(42)30(47)21(43)8-16)9-18(41)10-23(19)57-38-35(52)34(51)32(49)26(60-38)14-55-29(61)12-27(44)45/h1-11,25-26,31-36,38-39,48-53H,12-14H2,(H5-,40,41,42,43,44,45,46,47)/p+1/t25-,26-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1C=CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=S)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O
- Cas Id
- 60800-56-8
- Ob Score
- Mol Logp
- 0.3570
- Num H Donors
- 12
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Commelinin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Commelinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Commelinin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Commelinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
commelinin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Cas
60800-56-8
Herb
HBIN021305
Tcmid
24189
Sym Map
SMIT02039
Tcm Id
5528
Pub Chem
100916163
Tcmbank
TCMBANKIN003339
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C39H38O21S/c40-17-4-1-15(2-5-17)3-6-28(46)54-13-25-31(48)33(50)36(53)39(59-25)58-24-11-19-22(56-37(24)16-7-20(42)30(47)21(43)8-16)9-18(41)10-23(19)57-38-35(52)34(51)32(49)26(60-38)14-55-29(61)12-27(44)45/h1-11,25-26,31-36,38-39,48-53H,12-14H2,(H5-,40,41,42,43,44,45,46,47)/p+1/t25-,26-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1
Mol Wt
875.7870000000008
Cas Id
60800-56-8
Smiles
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=S)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O
Mol Log P
0.3569999999999989
Version
v1,v2
In Ch Ikey
LAGVJTQKWJBXKY-AWJFVBHYSA-O
Suppress
0
Num Hdonors
12
Drug Likeness
0.028
Num Hacceptors
20
Isomeric Smiles
C1=CC(=CC=C1C=CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=S)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=S)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O
Molecular Weight
875.8 g/mol
Molecule Formula
C402H414Mg2O222
Molecular Formula
C39H39O21S+
Molecular Formula
C39H39O21S+
Num Rotatable Bonds
13