Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 17Links: 29
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5320
- Core Entity Id
- 9102
- Source Entity Count
- 1
- Preferred Name
- Dianoside g
- Name En
- Pubchem Id
- 125937
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C
- Molecular Formula
- C30H46O5
- Molecular Weight
- 486.6930
- Inchikey
- IEJFXRHTMBOACN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1
- Isomeric Smiles
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C
- Cas Id
- 96333-09-4
- Ob Score
- 1.8430
- Mol Logp
- -0.7948
- Num H Donors
- 12
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0940
- Polar Surface Area
- 332.0000
- Molecular Volume
- 648.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3S,4S,4Ar,6Ar,6Bs,8As,12As,14Ar,14Br)-3-Hydroxy-4,6A,6B,11,11,14B-Hexamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicene-4,8A-Dicarboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3s,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3s,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dianoside G
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dianoside g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dianoside g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dianoside G
Role
preferred
Source
TCMBank
Preferred
Yes
Name
dianoside,g
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3beta)-3-hydroxyolean-12-ene-23,28-dioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta)-3-hydroxyolean-12-ene-23,28-dioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3ss,4a)-3-Hydroxy-olean-12-ene-23,28-dioic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3ss,4a)-3-Hydroxy-olean-12-ene-23,28-dioic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta-hydroxyolean-12-ene-23,28-dioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta-hydroxyolean-12-ene-23,28-dioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3ss-Hydroxy-olean-12-ene-23,28-dioic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3ss-Hydroxy-olean-12-ene-23,28-dioic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5143-05-5
Role
alias
Source
HERB_v2
Preferred
No
Name
5143-05-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
8a-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
8a-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
96333-09-4
Role
alias
Source
HERB_v2
Preferred
No
Name
96333-09-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Astrantiagenin J
Role
alias
Source
itcmdb_public
Preferred
No
Name
Astrantiagenin J
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:71531
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:71531
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2386654
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2386654
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20914559
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20914559
Role
alias
Source
HERB_v2
Preferred
No
Name
acanjapogenin G
Role
alias
Source
itcmdb_public
Preferred
No
Name
acanjapogenin G
Role
alias
Source
HERB_v2
Preferred
No
Name
dianoside g
Role
alias
Source
TCMBank
Preferred
No
Name
gypsogenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
gypsogenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
gypsogeninic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
gypsogeninic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
hexopyranosyl-(1->3)-[hexopyranosyl-(1->6)]-1-o-(3,23-dihydroxy-23,28-dioxoolean-12-en-28-yl)hexopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
hexopyranosyl-(1->3)-[hexopyranosyl-(1->6)]-1-o-(3,23-dihydroxy-23,28-dioxoolean-12-en-28-yl)hexopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,4S,4Ar,6Ar,6Bs,8As,12As,14Ar,14Br)-3-Hydroxy-4,6A,6B,11,11,14B-Hexamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicene-4,8A-Dicarboxylic Aciddianoside,g(3beta)-3-hydroxyolean-12-ene-23,28-dioic acid(3ss,4a)-3-Hydroxy-olean-12-ene-23,28-dioic Acid3beta-hydroxyolean-12-ene-23,28-dioic acid3ss-Hydroxy-olean-12-ene-23,28-dioic Acid5143-05-58a-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid96333-09-4Astrantiagenin JCHEBI:71531CHEMBL2386654DTXSID20914559acanjapogenin Ggypsogenic acidgypsogeninic acidhexopyranosyl-(1->3)-[hexopyranosyl-(1->6)]-1-o-(3,23-dihydroxy-23,28-dioxoolean-12-en-28-yl)hexopyranose
Cross References
Trusted external identifiers retained for this final record.
Cas
96333-09-4
Herb
HBIN009639HBIN023575
Npass
NPC26823NPC282616
Tcmid
5363
Tcmsp
MOL003514MOL003515
Sym Map
SMIT05573SMIT05574
Tcm Id
4964
Pub Chem
12593715560324
Tcmbank
TCMBANKIN009567TCMBANKIN044220
Etcm Ingredient
(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic aciddianoside,g
Itcmdb Generated
ITX-INGREDIENT-276907407A8EITX-INGREDIENT-86C3B2F82065
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
0
In Ch I
InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1InChI=1S/C48H76O20/c1-43(2)13-15-48(16-14-45(4)21(22(48)17-43)7-8-26-44(3)11-10-28(51)47(6,41(60)61)27(44)9-12-46(26,45)5)42(62)68-40-36(59)37(67-39-35(58)33(56)30(53)24(19-50)65-39)31(54)25(66-40)20-63-38-34(57)32(55)29(52)23(18-49)64-38/h7,22-40,49-59H,8-20H2,1-6H3,(H,60,61)
Mol Wt
486.6930000000003973.1160000000009
Cas Id
96333-09-4
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C
37 Flag
37
C Count
48
Mol Log P
-0.79479999999999286.298300000000006
N Count
0
O Count
20
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
IEJFXRHTMBOACN-UHFFFAOYSA-NPAIBKVQNJKUVCE-JUENUIDLSA-N
Ob Score
1.8431.8431641.84316408827.2127.21009127.21009136
Suppress
0
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/dianoside G.mol2
Num Hdonors
123
Num H Donors
12
Drug Likeness
0.0940.398
Num Hacceptors
193
Isomeric Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)CC[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C(=O)O)O
Molecule Weight
486.76973.24
Num H Acceptors
20
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)O)CCC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C
Herb Alias Names
gypsogenic acid5143-05-5acanjapogenin GCHEBI:71531gypsogeninic acidCHEMBL23866543beta-hydroxyolean-12-ene-23,28-dioic acid(3beta)-3-hydroxyolean-12-ene-23,28-dioic acid(3ss,4a)-3-Hydroxy-olean-12-ene-23,28-dioic Acid3ss-Hydroxy-olean-12-ene-23,28-dioic AcidAstrantiagenin JGypsogeninic Acid
Molecular Weight
486.330972.490
Molecular Volume
648
Molecular Weight
973.1
Molecular Formula
C30H46O5C48H76O20
Molecular Formula
C48H76O20
Molecular Formula
C30H46O5C48H76O20
Num Rotatable Bonds
102
Num Rotatable Bonds
11
Molecular Polar Surface Area
332
Fda Maximum Daily Dose (Fdamdd)
0.1100.530
Quantitative Estimate Of Drug Likeness（Qed）
0.0940.398