IngredientID 16899

Dianoside b

C54H86O25

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16899
Core Entity Id: 21952
Source Entity Count: 1
Preferred Name: Dianoside b
Name En
Pubchem Id: 11968414
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])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])( O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]5([H])O[H])[C@]5( [H])O[H])O3)=O)C([H])([H])C6([H])[H])[C@]67C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]8([H])[C@@](C([H])([H])[H])(C(O[H])=O)[C@]1([H])O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]9( [H])O[H])[C@]([H])(O[H])[C@@]9([H])O[H]
Molecular Formula: C54H86O25
Molecular Weight: 1135.2570
Inchikey: RWFDYJZMESMAKQ-KYBDVKLCSA-N
Inchi: InChI=1S/C54H86O25/c1-49(2)13-15-54(48(71)79-46-41(68)42(78-45-40(67)37(64)33(60)26(20-57)75-45)34(61)27(76-46)21-72-43-38(65)35(62)31(58)24(18-55)73-43)16-14-51(4)22(23(54)17-49)7-8-28-50(3)11-10-30(53(6,47(69)70)29(50)9-12-52(28,51)5)77-44-39(66)36(63)32(59)25(19-56)74-44/h7,23-46,55-68H,8-21H2,1-6H3,(H,69,70)/t23?,24-,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?,54?/m1/s1
Isomeric Smiles: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C2C1)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C
Cas Id
Ob Score
Mol Logp: -2.9706
Num H Donors: 15
Num H Acceptors: 24
Num Rotatable Bonds: 13
Drug Likeness: 0.0500
Polar Surface Area: 411.0000
Molecular Volume: 744.0000
Alogp: -2.0000

Names

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

Name

Dianoside B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Dianoside B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Dianoside b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dianoside b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

dianoside B

Role

preferred

Source

TCMBank

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

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.

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

HBIN023569

Npass

NPC311662

Tcmid

5358

Sym Map

SMIT15017

Tcm Id

4969

Pub Chem

11968414

Tcmbank

TCMBANKIN039476

Etcm Ingredient

Dianoside B

Itcmdb Generated

ITX-INGREDIENT-568B5E10B2CA

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-2

In Ch I

InChI=1S/C54H86O25/c1-49(2)13-15-54(48(71)79-46-41(68)42(78-45-40(67)37(64)33(60)26(20-57)75-45)34(61)27(76-46)21-72-43-38(65)35(62)31(58)24(18-55)73-43)16-14-51(4)22(23(54)17-49)7-8-28-50(3)11-10-30(53(6,47(69)70)29(50)9-12-52(28,51)5)77-44-39(66)36(63)32(59)25(19-56)74-44/h7,23-46,55-68H,8-21H2,1-6H3,(H,69,70)/t23?,24-,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?,54?/m1/s1

Mol Wt

1135.257000000001

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])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])( O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]5([H])O[H])[C@]5( [H])O[H])O3)=O)C([H])([H])C6([H])[H])[C@]67C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C8([H])[H])[C@@]8([H])[C@@](C([H])([H])[H])(C(O[H])=O)[C@]1([H])O[C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]9( [H])O[H])[C@]([H])(O[H])[C@@]9([H])O[H]

37 Flag

C Count

Mol Log P

-2.970599999999986

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

RWFDYJZMESMAKQ-KYBDVKLCSA-N

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 B.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

0.05

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@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C2C1)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C

Num H Acceptors

Canonical Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C

Molecular Weight

1134.550

Molecular Volume

744

Molecular Weight

1135

Molecule Formula

C54H86O25

Molecular Formula

C54H86O25

Molecular Formula

C54H86O25

Molecular Formula

C54H86O25

Num Rotatable Bonds

Molecular Polar Surface Area

411

Fda Maximum Daily Dose (Fdamdd)

0.002

Quantitative Estimate Of Drug Likeness（Qed）

0.050