IngredientID 21137

Helianthoside a

C53H86O21

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21137
Core Entity Id: 26680
Source Entity Count: 1
Preferred Name: Helianthoside a
Name En
Pubchem Id: 441930
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CC(C8(C7CC(CC8)(C)C)C(=O)O)O)C)C)C)COC9C(C(C(CO9)O)O)O)C)O)O)O)O
Molecular Formula: C53H86O21
Molecular Weight: 1059.2500
Inchikey: GAMQIEGJRMEAEJ-NIJXBJTFSA-N
Inchi: InChI=1S/C53H86O21/c1-22-32(56)35(59)38(62)44(69-22)74-42-33(57)23(2)70-46(40(42)64)73-41-27(21-68-43-37(61)34(58)26(54)20-67-43)71-45(39(63)36(41)60)72-31-13-14-50(7)28(49(31,5)6)12-15-51(8)29(50)11-10-24-25-18-48(3,4)16-17-53(25,47(65)66)30(55)19-52(24,51)9/h10,22-23,25-46,54-64H,11-21H2,1-9H3,(H,65,66)/t22-,23-,25-,26+,27+,28-,29+,30+,31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,50-,51+,52+,53+/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(C[C@H]([C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)O)C)C)C)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)O)O)O)O
Cas Id
Ob Score
Mol Logp: 0.1955
Num H Donors: 12
Num H Acceptors: 20
Num Rotatable Bonds: 10
Drug Likeness: 0.1030
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Helianthoside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Helianthoside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Helianthoside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

helianthoside a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

10-((4-((3,4-dihydroxy-6-methyl-5-((3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)-3,5-dihydroxy-6-(((3,4,5-trihydroxyoxan-2-yl)oxy)methyl)oxan-2-yl)oxy)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

139164-70-8

Role

alias

Source

HERB_v2

Preferred

Name

139164-70-8

Role

alias

Source

itcmdb_public

Preferred

Name

C08956

Role

alias

Source

HERB_v2

Preferred

Name

C08956

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:5639

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:5639

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID00282768

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID00282768

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID50331674

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID50331674

Role

alias

Source

itcmdb_public

Preferred

Name

Q27106839

Role

alias

Source

HERB_v2

Preferred

Name

Q27106839

Role

alias

Source

itcmdb_public

Preferred

Name

向日葵籽

Role

TCM_name

Source

TCMBank

Preferred

Name

XIANG RI KUI ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Sunflower Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN028933

Tcmid

9293

Pub Chem

441930

Tcmbank

TCMBANKIN031387TCMBANKIN051304

Etcm Ingredient

Helianthoside A

Itcmdb Generated

ITX-INGREDIENT-C27E021C8B62ITX-INGREDIENT-EEFEF9B30A75

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C53H86O21/c1-22-32(56)35(59)38(62)44(69-22)74-42-33(57)23(2)70-46(40(42)64)73-41-27(21-68-43-37(61)34(58)26(54)20-67-43)71-45(39(63)36(41)60)72-31-13-14-50(7)28(49(31,5)6)12-15-51(8)29(50)11-10-24-25-18-48(3,4)16-17-53(25,47(65)66)30(55)19-52(24,51)9/h10,22-23,25-46,54-64H,11-21H2,1-9H3,(H,65,66)/t22-,23-,25-,26+,27+,28-,29+,30+,31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,50-,51+,52+,53+/m0/s1

Mol Wt

1059.25

Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CC(C8(C7CC(CC8)(C)C)C(=O)O)O)C)C)C)COC9C(C(C(CO9)O)O)O)C)O)O)O)O

Mol Log P

0.1955000000000114

In Ch Ikey

GAMQIEGJRMEAEJ-NIJXBJTFSA-N

Tcm Name

向日葵籽

Tcm Name2

XIANG RI KUI ZI

Mol2 Path

/TCM_database/2003_3d_all/3744.mol2

Reference

658

Num Hdonors

Tcm Name En

Sunflower Seed

Drug Likeness

0.103

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(C[C@H]([C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)O)C)C)C)CO[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)O)O)O)O

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CC(C8(C7CC(CC8)(C)C)C(=O)O)O)C)C)C)COC9C(C(C(CO9)O)O)O)C)O)O)O)O

Herb Alias Names

139164-70-8DTXSID5033167410-((4-((3,4-dihydroxy-6-methyl-5-((3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)-3,5-dihydroxy-6-(((3,4,5-trihydroxyoxan-2-yl)oxy)methyl)oxan-2-yl)oxy)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate10-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylateC08956CHEBI:5639DTXCID00282768Q27106839

Molecular Weight

1058.570

Molecular Weight

1059.2 g/mol

Molecular Formula

C53H86O21

Molecular Formula

C53H86O21

Molecular Formula

C53H86O21

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.206

Quantitative Estimate Of Drug Likeness（Qed）

0.103