Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25364
- Core Entity Id
- 31386
- Source Entity Count
- 1
- Preferred Name
- Macrostemonoside a
- Name En
- Pubchem Id
- 197480
- Smiles Canonical
- C([H])([H])([H])[C@@]1([H])C([H])([H])O[C@@]2(O[C@@]([H])(C([H])([H])[C@@]3([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@]3([H])C([H])([H])C([H])([H])[C@]6([H])[C@]5(C([H])([H])[H])C([H ])([H])C([H])([H])[C@]([H])([C@@]7(O[C@@]8([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]8([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]9([H])O[C@@]([H])(C( [H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]9([H])O[H])[C@@]7([H])O[C@@]%10([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]%10([H])O[H])C6([H])[H])[C@]4([H])[C@]2([H])C([H])([ H])[H])C([H])([H])C1([H])[H]
- Molecular Formula
- C51H84O23
- Molecular Weight
- 1065.2100
- Inchikey
- JWWCJQFYNBGCAX-UOUUDHCBSA-N
- Inchi
- InChI=1S/C51H84O23/c1-20-7-12-50(66-19-20)21(2)32-27(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)51(74-47-42(65)39(62)35(58)30(17-54)69-47)44(71-46-41(64)38(61)34(57)29(16-53)68-46)43(36(59)31(18-55)73-51)70-45-40(63)37(60)33(56)28(15-52)67-45/h20-47,52-65H,5-19H2,1-4H3/t20-,21+,22?,23?,24?,25?,26?,27+,28-,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,43+,44-,45+,46+,47+,48+,49+,50?,51+/m1/s1
- Isomeric Smiles
- C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CCC(C6)[C@@]7([C@@H]([C@H]([C@H]([C@@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)C)OC1
- Cas Id
- 143049-26-7
- Ob Score
- 9.0946
- Mol Logp
- -3.3159
- Num H Donors
- 14
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0960
- Polar Surface Area
- 366.0000
- Molecular Volume
- 710.0000
- Alogp
- -2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Macrostemonoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Macrostemonoside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Macrostemonoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Macrostemonoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
macrostemonoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
薤白
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Allium macrostemon
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIE BAI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-5-Hydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]o
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-5-Hydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]o
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-5-Hydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-5-Hydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
143049-26-7
Role
alias
Source
HERB_v2
Preferred
No
Name
143049-26-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L53JJ
Role
alias
Source
TCMBank
Preferred
No
Name
Tigogenin-3-O-beta-D-glucopyranosyl(1-2)(beta-D-glucopyranosyl(1-3))-beta-D-glucopyranosyl(1-4)-beta-D-galactopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tigogenin-3-O-beta-D-glucopyranosyl(1-2)(beta-D-glucopyranosyl(1-3))-beta-D-glucopyranosyl(1-4)-beta-D-galactopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Tigogenin-3-O-beta-D-glucopyranosyl(1-2)(beta-D-glucopyranosyl(1-3))-beta-D-glucopyranosyl(1-4)-beta-D-galactopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Galactopyranoside, (3-beta,5alpha,25R)-spirostan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Galactopyranoside, (3-beta,5alpha,25R)-spirostan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Galactopyranoside, (3-beta,5alpha,25R)-spirostan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
薤白Allium macrostemonXIE BAI(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-5-Hydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]o(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-5-Hydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol143049-26-7AC1L53JJTigogenin-3-O-beta-D-glucopyranosyl(1-2)(beta-D-glucopyranosyl(1-3))-beta-D-glucopyranosyl(1-4)-beta-D-galactopyranosidebeta-D-Galactopyranoside, (3-beta,5alpha,25R)-spirostan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
143049-26-7
Hit
C1157
Herb
HBIN034141
Npass
NPC183925
Tcmid
13319
Tcmsp
MOL007636
Sym Map
SMIT00705
Tcm Id
2612
Pub Chem
197480
Tcmbank
TCMBANKIN044252
Etcm Ingredient
Macrostemonoside A
Itcmdb Generated
ITX-INGREDIENT-B90321068131
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients,Metabolic ingredients
Alog P
-2
In Ch I
InChI=1S/C51H84O23/c1-20-7-12-50(66-19-20)21(2)32-27(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)51(74-47-42(65)39(62)35(58)30(17-54)69-47)44(71-46-41(64)38(61)34(57)29(16-53)68-46)43(36(59)31(18-55)73-51)70-45-40(63)37(60)33(56)28(15-52)67-45/h20-47,52-65H,5-19H2,1-4H3/t20-,21+,22?,23?,24?,25?,26?,27+,28-,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,43+,44-,45+,46+,47+,48+,49+,50?,51+/m1/s1
Mol Wt
1065.210000000001
Cas Id
143049-26-7
Smiles
C([H])([H])([H])[C@@]1([H])C([H])([H])O[C@@]2(O[C@@]([H])(C([H])([H])[C@@]3([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@]3([H])C([H])([H])C([H])([H])[C@]6([H])[C@]5(C([H])([H])[H])C([H
])([H])C([H])([H])[C@]([H])([C@@]7(O[C@@]8([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]8([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]9([H])O[C@@]([H])(C(
[H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]9([H])O[H])[C@@]7([H])O[C@@]%10([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]%10([H])O[H])C6([H])[H])[C@]4([H])[C@]2([H])C([H])([
H])[H])C([H])([H])C1([H])[H]
37 Flag
37
C Count
51
Mol Log P
-3.315899999999981
N Count
0
O Count
23
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
JWWCJQFYNBGCAX-UOUUDHCBSA-N
Ob Score
9.0946299.0946292639.095
Suppress
0
Tcm Name
薤白
Tcm Name2
Allium macrostemon
Mol2 Path
/TCM_database/5.理气药(22-22)/薤白/structure/Allium macrostemon/macrostemonoside A.mol2
Num Hdonors
14
Tcm Name En
XIE BAI
Level1 Name
5.理气药(22-22)
Num H Donors
14
Drug Likeness
0.096
Num Hacceptors
23
Level1 Name En
qi-regulating medicinal
Isomeric Smiles
C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CCC(C6)[C@@]7([C@@H]([C@H]([C@H]([C@@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)C)OC1
Molecule Weight
1065.35
Num H Acceptors
23
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)C7(C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)C)C)C)OC1
Herb Alias Names
143049-26-7(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-5-Hydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-5-Hydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]-2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]obeta-D-Galactopyranoside, (3-beta,5alpha,25R)-spirostan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-Tigogenin-3-O-beta-D-glucopyranosyl(1-2)(beta-D-glucopyranosyl(1-3))-beta-D-glucopyranosyl(1-4)-beta-D-galactopyranoside
Molecular Weight
1064.540
Molecular Volume
710
Molecular Weight
1065
Molecule Formula
C51H84O23
Molecular Formula
C51H84O23
Molecular Formula
C51H84O23
Molecular Formula
C51H84O23
Num Rotatable Bonds
11
Num Rotatable Bonds
11
Molecular Polar Surface Area
366
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.096