IngredientID 16902

Dianoside e

C42H66O16

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16902
Core Entity Id: 21956
Source Entity Count: 1
Preferred Name: Dianoside e
Name En
Pubchem Id: 11968417
Smiles Canonical: C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[C@]3([H])O[C@]([H])(C([H])([H]) O[C@@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=O)C([H])([H])C5([H])[H])[C@]56C([H])([H])[H])[C@@]6(C([H])([H])[H] )C([H])([H])C7([H])[H])[C@@]7([H])[C@@](C([H])([H])[H])(C(O[H])=O)[C@]1([H])O[H]
Molecular Formula: C42H66O16
Molecular Weight: 826.9740
Inchikey: VFGTXIPJRALTGK-PVAWLIRYSA-N
Inchi: InChI=1S/C42H66O16/c1-37(19-44)12-14-42(36(54)58-34-32(51)30(49)28(47)23(57-34)18-55-33-31(50)29(48)27(46)22(17-43)56-33)15-13-39(3)20(21(42)16-37)6-7-24-38(2)10-9-26(45)41(5,35(52)53)25(38)8-11-40(24,39)4/h6,21-34,43-51H,7-19H2,1-5H3,(H,52,53)/t21?,22-,23-,24?,25?,26?,27-,28-,29+,30+,31-,32-,33-,34+,37?,38?,39?,40?,41?,42?/m1/s1
Isomeric Smiles: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)CO
Cas Id
Ob Score: 17.7370
Mol Logp: 0.3534
Num H Donors: 10
Num H Acceptors: 15
Num Rotatable Bonds: 8
Drug Likeness: 0.1170
Polar Surface Area: 273.0000
Molecular Volume: 553.0000
Alogp: 1.0000

Names

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

Name

Dianoside E

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Dianoside e

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dianoside e

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

dianoside E

Role

preferred

Source

TCMBank

Preferred

Yes

Name

dianoside,e

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

瞿麦

Role

TCM_name

Source

TCMBank

Preferred

Name

Dianthus superbus

Role

TCM_name2

Source

TCMBank

Preferred

Name

Lilac pink herb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

dianoside e

Role

alias

Source

TCMBank

Preferred

Name

4.利水渗湿药(27-27)

Role

level1_name

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.利水通淋药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

water-draining and strangury-relieving medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

dianoside,e瞿麦Dianthus superbusLilac pink herb4.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

HBIN023572

Npass

NPC140822

Tcmid

5361

Tcmsp

MOL003512

Sym Map

SMIT05571

Tcm Id

4966

Pub Chem

11968417

Tcmbank

TCMBANKIN050256

Etcm Ingredient

dianoside,e

Itcmdb Generated

ITX-INGREDIENT-A1663E4AB372

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C42H66O16/c1-37(19-44)12-14-42(36(54)58-34-32(51)30(49)28(47)23(57-34)18-55-33-31(50)29(48)27(46)22(17-43)56-33)15-13-39(3)20(21(42)16-37)6-7-24-38(2)10-9-26(45)41(5,35(52)53)25(38)8-11-40(24,39)4/h6,21-34,43-51H,7-19H2,1-5H3,(H,52,53)/t21?,22-,23-,24?,25?,26?,27-,28-,29+,30+,31-,32-,33-,34+,37?,38?,39?,40?,41?,42?/m1/s1

Mol Wt

826.9740000000007

Smiles

C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[C@]3([H])O[C@]([H])(C([H])([H]) O[C@@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=O)C([H])([H])C5([H])[H])[C@]56C([H])([H])[H])[C@@]6(C([H])([H])[H] )C([H])([H])C7([H])[H])[C@@]7([H])[C@@](C([H])([H])[H])(C(O[H])=O)[C@]1([H])O[H]

37 Flag

C Count

Mol Log P

0.3534000000000038

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

VFGTXIPJRALTGK-PVAWLIRYSA-N

Ob Score

17.73717.7374016317.737402

Suppress

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/dianoside E.mol2

Num Hdonors

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

Drug Likeness

0.117

Num Hacceptors

Level1 Name En

dampness-resolving medicinal

Level2 Name En

water-draining and strangury-relieving medicinal

Isomeric Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)CO

Molecule Weight

985.3

Num H Acceptors

Canonical 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)O)O)CO

Molecular Weight

826.440

Molecular Volume

553

Molecular Weight

827

Molecular Formula

C42H66O16

Molecular Formula

C42H66O16

Molecular Formula

C42H66O16

Num Rotatable Bonds

Molecular Polar Surface Area

273

Fda Maximum Daily Dose (Fdamdd)

0.340

Quantitative Estimate Of Drug Likeness（Qed）

0.117