IngredientID 16901

Dianoside d

C53H84O25

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16901
Core Entity Id: 21955
Source Entity Count: 1
Preferred Name: Dianoside d
Name En
Pubchem Id: 11968416
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])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O4)[C@@]([H])(O[H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@@]3([H])O[H])= 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])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]9([H])O[H]) O[C@]9([H])C([H])([H])O[H]
Molecular Formula: C53H84O25
Molecular Weight: 1121.2300
Inchikey: UMPBNMNZQFRPJQ-XXHVMDIQSA-N
Inchi: InChI=1S/C53H84O25/c1-48(21-56)12-14-53(47(70)78-45-40(67)41(77-44-39(66)36(63)33(60)26(18-55)74-44)34(61)27(75-45)20-72-42-37(64)31(58)24(57)19-71-42)15-13-50(3)22(23(53)16-48)6-7-28-49(2)10-9-30(52(5,46(68)69)29(49)8-11-51(28,50)4)76-43-38(65)35(62)32(59)25(17-54)73-43/h6,23-45,54-67H,7-21H2,1-5H3,(H,68,69)/t23?,24-,25-,26-,27-,28?,29?,30?,31+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,48?,49?,50?,51?,52?,53?/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](CO8)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)CO
Cas Id: 91652-90-3
Ob Score
Mol Logp: -3.3591
Num H Donors: 15
Num H Acceptors: 24
Num Rotatable Bonds: 13
Drug Likeness: 0.0490
Polar Surface Area: 411.0000
Molecular Volume: 732.0000
Alogp: -2.0000

Names

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

Name

Dianoside d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Dianoside d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

dianoside D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

dianoside D

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.

Cas

91652-90-3

Herb

HBIN023571

Npass

NPC99665

Tcmid

5360

Tcm Id

4967

Pub Chem

11968416

Tcmbank

TCMBANKIN046657

Etcm Ingredient

dianoside D

Itcmdb Generated

ITX-INGREDIENT-D5DC0CA13B89

Attributes

Merged source attributes and domain-specific metadata.

Alog P

-2

In Ch I

InChI=1S/C53H84O25/c1-48(21-56)12-14-53(47(70)78-45-40(67)41(77-44-39(66)36(63)33(60)26(18-55)74-44)34(61)27(75-45)20-72-42-37(64)31(58)24(57)19-71-42)15-13-50(3)22(23(53)16-48)6-7-28-49(2)10-9-30(52(5,46(68)69)29(49)8-11-51(28,50)4)76-43-38(65)35(62)32(59)25(17-54)73-43/h6,23-45,54-67H,7-21H2,1-5H3,(H,68,69)/t23?,24-,25-,26-,27-,28?,29?,30?,31+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,48?,49?,50?,51?,52?,53?/m1/s1

Mol Wt

1121.230000000001

Cas Id

91652-90-3

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])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])O4)[C@@]([H])(O[H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@@]3([H])O[H])= 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])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]9([H])O[H]) O[C@]9([H])C([H])([H])O[H]

37 Flag

C Count

Mol Log P

-3.359099999999986

N Count

O Count

P Count

S Count

In Ch Ikey

UMPBNMNZQFRPJQ-XXHVMDIQSA-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 D.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

0.049

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](CO8)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)CO

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(CO8)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)CO

Molecular Weight

1120.530

Molecular Volume

732

Molecular Weight

1121

Molecular Formula

C53H84O25

Molecular Formula

C53H84O25

Molecular Formula

C53H84O25

Num Rotatable Bonds

Molecular Polar Surface Area

411

Fda Maximum Daily Dose (Fdamdd)

0.004

Quantitative Estimate Of Drug Likeness（Qed）

0.049