Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32571
- Core Entity Id
- 39394
- Source Entity Count
- 1
- Preferred Name
- Saponin
- Name En
- Pubchem Id
- 198016
- Smiles Canonical
- [C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[C@]4([H])C([H])([H])C(=C( [H])C([H])([H])[C@]5([H])[C@]6([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C7([H])[H])N78)[C@]8([H])C9( [H])[H])[C@]59[H])[C@]6(C([H])([H])[H])C([H])([H])C4([H])[H])O[C@]([H])(C([H])([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
- Molecular Formula
- C58H94O27
- Molecular Weight
- 1223.3630
- Inchikey
- MAEBCGDGGATMSC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-46(85-51-45(40(71)37(68)27(19-61)80-51)84-49-43(74)39(70)36(67)26(18-60)79-49)44(83-48-42(73)38(69)35(66)25(17-59)78-48)28(21-76-50)81-47-41(72)34(65)24(63)20-75-47/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3
- Isomeric Smiles
- CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(CO5)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C
- Cas Id
- 8047-15-2/11006
- Ob Score
- 1.7447
- Mol Logp
- -4.0693
- Num H Donors
- 15
- Num H Acceptors
- 27
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0580
- Polar Surface Area
- 241.0000
- Molecular Volume
- 596.0000
- Alogp
- 1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Saponin_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Saponin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Saponin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Saponin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saponin_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Saponin_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saponin_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Saponin_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
saponin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
saponin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
瞿麦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dianthus superbus
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lilac pink herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.0(1),(1)?.0?,(1)?.0?,(1)?.0?,(1)(3)]tetracosane-20-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.0(1),(1)?.0?,(1)?.0?,(1)?.0?,(1)(3)]tetracosane-20-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
8047-15-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
8047-15-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AS-83333
Role
alias
Source
HERB_v2
Preferred
No
Name
AS-83333
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-67405
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-67405
Role
alias
Source
itcmdb_public
Preferred
No
Name
Saponin
Role
alias
Source
TCMBank
Preferred
No
Name
sasanquasaponin
Role
alias
Source
HERB_v2
Preferred
No
Name
sasanquasaponin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.利水通淋药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and strangury-relieving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Saponin_Qt瞿麦Dianthus superbusLilac pink herb10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.0(1),(1)?.0?,(1)?.0?,(1)?.0?,(1)(3)]tetracosane-20-carbaldehyde10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde8047-15-2AS-83333DA-67405sasanquasaponin4.利水渗湿药(27-27)dampness-resolving medicinal2.利水通淋药(11-11)water-draining and strangury-relieving medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043106HBIN043121
Npass
NPC271141
Tcmid
23110
Tcmsp
MOL010173MOL010174
Sym Map
SMIT01668SMIT11242SMIT11243
Tcm Id
123918801
Pub Chem
19801622715020
Tcmbank
TCMBANKIN019879TCMBANKIN050326
Etcm Ingredient
saponin
Itcmdb Generated
ITX-INGREDIENT-53ABD2EE8730
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
1
In Ch I
InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-46(85-51-45(40(71)37(68)27(19-61)80-51)84-49-43(74)39(70)36(67)26(18-60)79-49)44(83-48-42(73)38(69)35(66)25(17-59)78-48)28(21-76-50)81-47-41(72)34(65)24(63)20-75-47/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3
Mol Wt
1223.363
Smiles
[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[C@]4([H])C([H])([H])C(=C(
[H])C([H])([H])[C@]5([H])[C@]6([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C7([H])[H])N78)[C@]8([H])C9(
[H])[H])[C@]59[H])[C@]6(C([H])([H])[H])C([H])([H])C4([H])[H])O[C@]([H])(C([H])([H])O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
37 Flag
37
C Count
45
Mol Log P
-4.06929999999999
N Count
1
O Count
15
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
MAEBCGDGGATMSC-UHFFFAOYSA-N
Ob Score
1.74471301224.6717525224.67175324.672
Suppress
01
Tcm Name
瞿麦
Tcm Name2
Dianthus superbus
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/瞿麦/Dianthus superbus/structure/saponin.mol2
Num Hdonors
15
Tcm Name En
Lilac pink herb
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
2.利水通淋药(11-11)
Num H Donors
9
Drug Likeness
0.058
Num Hacceptors
27
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and strangury-relieving medicinal
Isomeric Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(CO5)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C
Molecule Weight
1231.49614.9
Num H Acceptors
16
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(CO5)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C
Herb Alias Names
sasanquasaponin8047-15-2AS-83333DA-6740510-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.0(1),(1)?.0?,(1)?.0?,(1)?.0?,(1)(3)]tetracosane-20-carbaldehyde10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
Molecular Weight
867.500
Molecular Volume
596
Molecular Weight
614.9868
Molecule Formula
C45H73NO15
Molecular Formula
C45H73NO15
Molecular Formula
C45H73NO15
Molecular Formula
C58H94O27
Num Rotatable Bonds
14
Link Ingredient Id
1668.0
Num Rotatable Bonds
8
Molecular Polar Surface Area
241
Fda Maximum Daily Dose (Fdamdd)
0.329
Quantitative Estimate Of Drug Likeness（Qed）
0.148