Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Reference: 1Target: 4Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33024
- Core Entity Id
- 39899
- Source Entity Count
- 1
- Preferred Name
- Segetoside i
- Name En
- Pubchem Id
- 123916661
- Smiles Canonical
- CCOCC.CC(CCCC(=O)OC)C#CC=CCO[PH+]=O.CC(CCCC(=O)OC)C#CC=CC=CC(C)CC#C[Si](C)(C)C.CC(C)(C)[Si](C)(C)OC(CC#C[Si](C)(C)C)C=O.COC(=O)CCCC(C#CC=CC=CC(CC#C)O)O
- Molecular Formula
- C67H108O13PSi3+
- Molecular Weight
- 1236.8200
- Inchikey
- KUHCOHZWZMPBSF-YTYCSIDQSA-N
- Inchi
- InChI=1S/C21H32O2Si.C16H20O4.C14H28O2Si2.C12H18O4P.C4H10O/c1-19(15-11-17-21(22)23-3)13-9-7-8-10-14-20(2)16-12-18-24(4,5)6;1-3-9-14(17)10-6-4-5-7-11-15(18)12-8-13-16(19)20-2;1-14(2,3)18(7,8)16-13(12-15)10-9-11-17(4,5)6;1-11(8-6-9-12(13)15-2)7-4-3-5-10-16-17-14;1-3-5-4-2/h7-8,10,14,19-20H,11,15-17H2,1-6H3;1,4-6,10,14-15,17-18H,8-9,12-13H2,2H3;12-13H,10H2,1-8H3;3,5,11,17H,6,8-10H2,1-2H3;3-4H2,1-2H3/q;;;+1;/b8-7+,14-10+;5-4+,10-6+;;5-3+;/t19-,20-;14-,15+;;11-;/m01.0./s1
- Isomeric Smiles
- CCOCC.C[C@H](CCCC(=O)OC)C#C/C=C/CO[PH+]=O.C[C@H](CCCC(=O)OC)C#C/C=C/C=C/[C@H](C)CC#C[Si](C)(C)C.CC(C)(C)[Si](C)(C)OC(CC#C[Si](C)(C)C)C=O.COC(=O)CCC[C@H](C#C/C=C/C=C/[C@@H](CC#C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 13.5496
- Num H Donors
- 2
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 27
- Drug Likeness
- 0.0120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Segetoside I
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Segetoside I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Segetoside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Segetoside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
segetoside i
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043631
Tcmid
19651
Sym Map
SMIT17650
Pub Chem
123916661
Tcmbank
TCMBANKIN036893
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H32O2Si.C16H20O4.C14H28O2Si2.C12H18O4P.C4H10O/c1-19(15-11-17-21(22)23-3)13-9-7-8-10-14-20(2)16-12-18-24(4,5)6;1-3-9-14(17)10-6-4-5-7-11-15(18)12-8-13-16(19)20-2;1-14(2,3)18(7,8)16-13(12-15)10-9-11-17(4,5)6;1-11(8-6-9-12(13)15-2)7-4-3-5-10-16-17-14;1-3-5-4-2/h7-8,10,14,19-20H,11,15-17H2,1-6H3;1,4-6,10,14-15,17-18H,8-9,12-13H2,2H3;12-13H,10H2,1-8H3;3,5,11,17H,6,8-10H2,1-2H3;3-4H2,1-2H3/q;;;+1;/b8-7+,14-10+;5-4+,10-6+;;5-3+;/t19-,20-;14-,15+;;11-;/m01.0./s1
Mol Wt
1236.82
Smiles
CCOCC.CC(CCCC(=O)OC)C#CC=CCO[PH+]=O.CC(CCCC(=O)OC)C#CC=CC=CC(C)CC#C[Si](C)(C)C.CC(C)(C)[Si](C)(C)OC(CC#C[Si](C)(C)C)C=O.COC(=O)CCCC(C#CC=CC=CC(CC#C)O)O
Mol Log P
13.54959999999998
Version
v1,v2
In Ch Ikey
KUHCOHZWZMPBSF-YTYCSIDQSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/19666.mol2
Reference
8
Num Hdonors
2
Drug Likeness
0.012
Num Hacceptors
13
Isomeric Smiles
CCOCC.C[C@H](CCCC(=O)OC)C#C/C=C/CO[PH+]=O.C[C@H](CCCC(=O)OC)C#C/C=C/C=C/[C@H](C)CC#C[Si](C)(C)C.CC(C)(C)[Si](C)(C)OC(CC#C[Si](C)(C)C)C=O.COC(=O)CCC[C@H](C#C/C=C/C=C/[C@@H](CC#C)O)O
Canonical Smiles
CCOCC.CC(CCCC(=O)OC)C#CC=CCO[PH+]=O.CC(CCCC(=O)OC)C#CC=CC=CC(C)CC#C[Si](C)(C)C.CC(C)(C)[Si](C)(C)OC(CC#C[Si](C)(C)C)C=O.COC(=O)CCCC(C#CC=CC=CC(CC#C)O)O
Molecular Formula
C67H108O13PSi3+
Num Rotatable Bonds
27