IngredientID 16904

Dianoside f

C36H56O11

Relationship Network

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16904
Core Entity Id: 21958
Source Entity Count: 1
Preferred Name: Dianoside f
Name En
Pubchem Id: 11968418
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[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=O)C([H])([H])C4([H])[H])[C@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])[C@@](C([H])([H])[H])(C(O[H])=O)[C@]1([H])O[H]
Molecular Formula: C36H56O11
Molecular Weight: 664.8330
Inchikey: OCMBRGFLKDYVJF-YTFUGFBDSA-N
Inchi: InChI=1S/C36H56O11/c1-31(18-38)12-14-36(30(45)47-28-27(42)26(41)25(40)21(17-37)46-28)15-13-33(3)19(20(36)16-31)6-7-22-32(2)10-9-24(39)35(5,29(43)44)23(32)8-11-34(22,33)4/h6,20-28,37-42H,7-18H2,1-5H3,(H,43,44)/t20?,21-,22?,23?,24?,25-,26+,27-,28+,31?,32?,33?,34?,35?,36?/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)O)O)O)CO
Cas Id: 91652-25-4
Ob Score
Mol Logp: 2.5292
Num H Donors: 7
Num H Acceptors: 10
Num Rotatable Bonds: 5
Drug Likeness: 0.1690
Polar Surface Area: 194.0000
Molecular Volume: 464.0000
Alogp: 3.0000

Names

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

Name

Dianoside f

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dianoside f

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

dianoside F

Role

preferred

Source

TCMBank

Preferred

Yes

Name

dianoside,f

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

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,f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.

Cas

91652-25-4

Herb

HBIN023574

Npass

NPC187783

Tcmid

5362

Tcm Id

4965

Pub Chem

11968418

Tcmbank

TCMBANKIN047224

Etcm Ingredient

dianoside,f

Itcmdb Generated

ITX-INGREDIENT-E50A8F421D85

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C36H56O11/c1-31(18-38)12-14-36(30(45)47-28-27(42)26(41)25(40)21(17-37)46-28)15-13-33(3)19(20(36)16-31)6-7-22-32(2)10-9-24(39)35(5,29(43)44)23(32)8-11-34(22,33)4/h6,20-28,37-42H,7-18H2,1-5H3,(H,43,44)/t20?,21-,22?,23?,24?,25-,26+,27-,28+,31?,32?,33?,34?,35?,36?/m1/s1

Mol Wt

664.8330000000005

Cas Id

91652-25-4

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[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])=O)C([H])([H])C4([H])[H])[C@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])[C@@](C([H])([H])[H])(C(O[H])=O)[C@]1([H])O[H]

37 Flag

C Count

Mol Log P

2.529200000000003

N Count

O Count

P Count

S Count

In Ch Ikey

OCMBRGFLKDYVJF-YTFUGFBDSA-N

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 F.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

0.169

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)O)O)O)CO

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)CO)O)O)O)CO

Molecular Weight

664.380

Molecular Volume

464

Molecular Weight

665

Molecular Formula

C36H56O11

Molecular Formula

C36H56O11

Molecular Formula

C36H56O11

Num Rotatable Bonds

Molecular Polar Surface Area

194

Fda Maximum Daily Dose (Fdamdd)

0.678

Quantitative Estimate Of Drug Likeness（Qed）

0.169