Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Reference: 4Target: 2Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20679
- Core Entity Id
- 26166
- Source Entity Count
- 1
- Preferred Name
- Gracillin
- Name En
- Pubchem Id
- 129317287
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]4([H])[C@]([H])(O[C@]5(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H]) [H])C([H])([H])O5)[C@@]4([H])C([H])([H])[H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])OOC([H])([H])[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])O[H])[C@]7([H])O[C@@]([H])(O[C@]([H])(C([H])([H])[H])[C @]8([H])O[H])[C@@]([H])(O[H])[C@]8([H])O[H])[C@@]([H])(C([H])([H])O[C@@]([H])(O[C@]([H])(C([H])([H])[H])[C@]9([H])O[H])[C@@]([H])(O[H])[C@]9([H])O[H])[C@]7([H])O[H]
- Molecular Formula
- C45H72O17
- Molecular Weight
- 885.0540
- Inchikey
- YQEMAEKYNNOCBY-QPRMHBJISA-N
- Inchi
- InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]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)C)O)O)O)C)C)C)OC1
- Cas Id
- 19083-00-2
- Ob Score
- 27.3886
- Mol Logp
- 0.2141
- Num H Donors
- 9
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1480
- Polar Surface Area
- 236.0000
- Molecular Volume
- 631.0000
- Alogp
- 1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gracillin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gracillin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gracillin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gracillin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spirost-5-en-3-ol; (3beta,25r)-form,3-o-[alpha-l-rhamnopyranosyl-(1→2)-[beta-d-glucopyranosyl-(1→3)]-beta-d-glucopyranoside]
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spirost-5-en-3-ol; (3beta,25r)-form,3-o-[alpha-l-rhamnopyranosyl-(1→2)-[beta-d-glucopyranosyl-(1→3)]-beta-d-glucopyranoside]
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gracillin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
萆薢
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dioscorea septemloba
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
19083-00-2
Role
alias
Source
TCMBank
Preferred
No
Name
19083-00-2
Role
alias
Source
HERB_v2
Preferred
No
Name
19083-00-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[5-Hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[5-Hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08901
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4124
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4124
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 4124
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5528
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5528
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diosgenyl rhamnopyranosyl-1-2-(glucopyranosyl-1-3)glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diosgenyl rhamnopyranosyl-1-2-(glucopyranosyl-1-3)glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 698787
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 698787
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 698787
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-
Role
alias
Source
TCMBank
Preferred
No
Name
gracillin
Role
alias
Source
TCMBank
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.
Spirost-5-en-3-ol; (3beta,25r)-form,3-o-[alpha-l-rhamnopyranosyl-(1→2)-[beta-d-glucopyranosyl-(1→3)]-beta-d-glucopyranoside]萆薢Dioscorea septemloba(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol19083-00-22-[5-Hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triolC08901CCRIS 4124CHEBI:5528Diosgenyl rhamnopyranosyl-1-2-(glucopyranosyl-1-3)glucopyranosideNSC 698787beta-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-beta-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-4.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.
Cas
19083-00-2
Herb
HBIN028360HBIN044592
Npass
NPC300557
Tcmid
8967
Tcmsp
MOL003887
Sym Map
SMIT05893
Tcm Id
201233904831
Pub Chem
1293172871316751821318013101377059961547240181598614967696712583
Tcmbank
TCMBANKIN036865
Etcm Ingredient
Gracillin
Itcmdb Generated
ITX-INGREDIENT-43C329799E91
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Other ingredients
Alog P
1
In Ch I
InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1
Mol Wt
885.0540000000005
Cas Id
19083-00-2
Smiles
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]4([H])[C@]([H])(O[C@]5(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])
[H])C([H])([H])O5)[C@@]4([H])C([H])([H])[H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])OOC([H])([H])[C@@]([H])(C([H])([H])[C@@]([H])(C([H])([H])O[H])[C@]7([H])O[C@@]([H])(O[C@]([H])(C([H])([H])[H])[C
@]8([H])O[H])[C@@]([H])(O[H])[C@]8([H])O[H])[C@@]([H])(C([H])([H])O[C@@]([H])(O[C@]([H])(C([H])([H])[H])[C@]9([H])O[H])[C@@]([H])(O[H])[C@]9([H])O[H])[C@]7([H])O[H]
37 Flag
37
C Count
48
Mol Log P
0.2141000000000064
N Count
0
O Count
16
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
YQEMAEKYNNOCBY-IEMDQPGHSA-N
Ob Score
27.3886105127.38861127.389
Suppress
0
Tcm Name
萆薢
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/萆薢/structure/gracillin.mol2
Num Hdonors
9
Tcm Name En
Dioscorea septemloba
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
2.利水通淋药(11-11)
Num H Donors
8
Drug Likeness
0.148
Num Hacceptors
17
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and strangury-relieving medicinal
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]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)C)O)O)O)C)C)C)OC1
Molecule Weight
885.17
Num H Acceptors
16
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1
Herb Alias Names
19083-00-2CCRIS 4124NSC 698787CHEBI:5528(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol2-[5-Hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triolbeta-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-beta-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-Diosgenyl rhamnopyranosyl-1-2-(glucopyranosyl-1-3)glucopyranoside
Molecular Weight
884.480
Molecular Volume
631
Molecular Weight
911
Molecule Formula
C45H72O17
Molecular Formula
C45H72O17
Molecular Formula
C48H78O16
Molecular Formula
C45H72O17
Num Rotatable Bonds
8
Num Rotatable Bonds
10
Molecular Polar Surface Area
236
Fda Maximum Daily Dose (Fdamdd)
0.052
Quantitative Estimate Of Drug Likeness（Qed）
0.148