Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32329
- Core Entity Id
- 39126
- Source Entity Count
- 1
- Preferred Name
- Saikosaponin e
- Name En
- Pubchem Id
- 21637632
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O
- Molecular Formula
- C42H68O12
- Molecular Weight
- 764.9940
- Inchikey
- KQGDHYQRJRGMDG-CYMACDCKSA-N
- Inchi
- InChI=1S/C42H68O12/c1-21-28(45)33(54-34-31(48)30(47)29(46)22(19-43)52-34)32(49)35(51-21)53-27-11-12-38(6)23(37(27,4)5)9-13-39(7)24(38)10-14-42-25-17-36(2,3)15-16-41(25,20-50-42)26(44)18-40(39,42)8/h10,14,21-35,43-49H,9,11-13,15-20H2,1-8H3/t21-,22-,23+,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,38+,39-,40+,41-,42+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
- Cas Id
- Ob Score
- 17.7027
- Mol Logp
- 2.8045
- Num H Donors
- 7
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1610
- Polar Surface Area
- 188.0000
- Molecular Volume
- 539.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Saikosaponin E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Saikosaponin E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Saikosaponin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saikosaponin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
saikosaponin e
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
多枝柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUO ZHI CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ramose Thorowax*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,4S,5R,8R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,4S,5R,8R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
13,28-Epoxy-16beta-hydroxyolean-11-en-3beta-yl 6-deoxy-3-O-(beta-D-glucopyranosyl)-beta-D-galactopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
13,28-Epoxy-16beta-hydroxyolean-11-en-3beta-yl 6-deoxy-3-O-(beta-D-glucopyranosyl)-beta-D-galactopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
64340-44-9
Role
alias
Source
HERB_v2
Preferred
No
Name
64340-44-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760111
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760111
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3613720
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3613720
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0032445
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0032445
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N4211
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N4211
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-31373
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-31373
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8156551
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8156551
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
多枝柴胡DUO ZHI CHAI HURamose Thorowax*(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,4S,5R,8R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol13,28-Epoxy-16beta-hydroxyolean-11-en-3beta-yl 6-deoxy-3-O-(beta-D-glucopyranosyl)-beta-D-galactopyranoside64340-44-9AKOS040760111CHEMBL3613720CS-0032445HY-N4211MS-31373SCHEMBL8156551
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042803
Npass
NPC285253
Tcmid
19134
Tcmsp
MOL004703
Sym Map
SMIT06570
Tcm Id
24693
Pub Chem
21637632
Tcmbank
TCMBANKIN045186
Etcm Ingredient
saikosaponin e
Itcmdb Generated
ITX-INGREDIENT-BAFA8CAABA31
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C42H68O12/c1-21-28(45)33(54-34-31(48)30(47)29(46)22(19-43)52-34)32(49)35(51-21)53-27-11-12-38(6)23(37(27,4)5)9-13-39(7)24(38)10-14-42-25-17-36(2,3)15-16-41(25,20-50-42)26(44)18-40(39,42)8/h10,14,21-35,43-49H,9,11-13,15-20H2,1-8H3/t21-,22-,23+,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,38+,39-,40+,41-,42+/m1/s1
Mol Wt
764.9940000000007
37 Flag
37
C Count
42
Mol Log P
2.804500000000004
N Count
0
O Count
12
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
KQGDHYQRJRGMDG-CYMACDCKSA-N
Ob Score
17.7027199917.7027217.703
Suppress
0
Tcm Name
多枝柴胡
Tcm Name2
DUO ZHI CHAI HU
Mol2 Path
/TCM_database/2007_3d_all/19149.mol2
Reference
660
Num Hdonors
7
Tcm Name En
Ramose Thorowax*
Num H Donors
7
Drug Likeness
0.161
Num Hacceptors
12
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Molecule Weight
765.1
Num H Acceptors
12
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O
Herb Alias Names
64340-44-9(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2S,4S,5R,8R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol13,28-Epoxy-16beta-hydroxyolean-11-en-3beta-yl 6-deoxy-3-O-(beta-D-glucopyranosyl)-beta-D-galactopyranosideSCHEMBL8156551CHEMBL3613720HY-N4211AKOS040760111MS-31373CS-0032445
Molecular Weight
764.470
Molecular Volume
539
Molecular Weight
765 g/mol
Molecular Formula
C42H68O12
Molecular Formula
C42H68O12
Num Rotatable Bonds
5
Num Rotatable Bonds
5
Molecular Polar Surface Area
188
Fda Maximum Daily Dose (Fdamdd)
0.928
Quantitative Estimate Of Drug Likeness（Qed）
0.161