IngredientID 17545

Dongnoside d

C55H90O26

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 17545
Core Entity Id: 22673
Source Entity Count: 1
Preferred Name: Dongnoside d
Name En
Pubchem Id: 5316961
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H]) O2)O3)[C@]3([H])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@]6([H])C([H])([H])[C@@]1([H])O[C@]([H])(O[C@]7([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[C@]([H])(O[C@]8( [H])O[H])[C@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@@]([H])(O[C@]%10([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%10([H])O[H])[C@]([H])(O[H])C([H])([H])O9)[C@@]([H])(O[C@@]%11([H])[C@]([H])(O[H]) [C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O%11)[C@]8([H])O[H]
Molecular Formula: C55H90O26
Molecular Weight: 1167.2990
Inchikey: KZEYDXDZMDUSMZ-YXGXWJJMSA-N
Inchi: InChI=1S/C55H90O26/c1-21-7-12-55(72-18-21)22(2)34-30(81-55)14-27-25-6-5-23-13-24(8-10-53(23,3)26(25)9-11-54(27,34)4)73-50-42(68)39(65)45(33(17-58)76-50)78-52-47(46(37(63)32(16-57)75-52)79-51-41(67)38(64)36(62)31(15-56)74-51)80-49-43(69)44(29(60)20-71-49)77-48-40(66)35(61)28(59)19-70-48/h21-52,56-69H,5-20H2,1-4H3/t21-,22?,23?,24+,25?,26?,27?,28?,29?,30?,31-,32-,33-,34?,35+,36?,37?,38+,39-,40?,41?,42?,43?,44+,45+,46+,47?,48+,49+,50-,51+,52+,53+,54+,55?/m1/s1
Isomeric Smiles: C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H]([C@H]([C@H](O7)CO)O[C@H]8C([C@H](C([C@H](O8)CO)O)O[C@H]9C([C@H](C([C@H](O9)CO)O)O)O)O[C@H]2C([C@H](C(CO2)O)O[C@H]2C([C@H](C(CO2)O)O)O)O)O)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp: -3.8070
Num H Donors: 14
Num H Acceptors: 26
Num Rotatable Bonds: 13
Drug Likeness: 0.0790
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Dongnoside D

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Dongnoside D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Dongnoside d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dongnoside d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

东1号剑麻

Role

TCM_name

Source

TCMBank

Preferred

Name

DONG YI HAO JIAN MA

Role

TCM_name2

Source

TCMBank

Preferred

Name

CuItivate SisaIan Agave East-1

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

东1号剑麻DONG YI HAO JIAN MACuItivate SisaIan Agave East-1

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN024417

Npass

NPC310275

Tcmid

213716555

Pub Chem

5316961

Tcmbank

TCMBANKIN055816

Etcm Ingredient

Dongnoside D

Itcmdb Generated

ITX-INGREDIENT-3845F25ADDB6ITX-INGREDIENT-F4AB7363B3CF

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C55H90O26/c1-21-7-12-55(72-18-21)22(2)34-30(81-55)14-27-25-6-5-23-13-24(8-10-53(23,3)26(25)9-11-54(27,34)4)73-50-42(68)39(65)45(33(17-58)76-50)78-52-47(46(37(63)32(16-57)75-52)79-51-41(67)38(64)36(62)31(15-56)74-51)80-49-43(69)44(29(60)20-71-49)77-48-40(66)35(61)28(59)19-70-48/h21-52,56-69H,5-20H2,1-4H3/t21-,22?,23?,24+,25?,26?,27?,28?,29?,30?,31-,32-,33-,34?,35+,36?,37?,38+,39-,40?,41?,42?,43?,44+,45+,46+,47?,48+,49+,50-,51+,52+,53+,54+,55?/m1/s1

Mol Wt

1167.299000000001

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H]) O2)O3)[C@]3([H])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@]6([H])C([H])([H])[C@@]1([H])O[C@]([H])(O[C@]7([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[C@]([H])(O[C@]8( [H])O[H])[C@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@@]([H])(O[C@]%10([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%10([H])O[H])[C@]([H])(O[H])C([H])([H])O9)[C@@]([H])(O[C@@]%11([H])[C@]([H])(O[H]) [C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O%11)[C@]8([H])O[H]

Mol Log P

-3.806999999999989

In Ch Ikey

KZEYDXDZMDUSMZ-YXGXWJJMSA-N

Tcm Name

东1号剑麻

Tcm Name2

DONG YI HAO JIAN MA

Mol2 Path

/TCM_database/2003_3d_all/2613.mol2

Reference

Num Hdonors

Tcm Name En

CuItivate SisaIan Agave East-1

Drug Likeness

0.079

Num Hacceptors

Isomeric Smiles

C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CC[C@@H](C6)O[C@H]7C([C@H]([C@H]([C@H](O7)CO)O[C@H]8C([C@H](C([C@H](O8)CO)O)O[C@H]9C([C@H](C([C@H](O9)CO)O)O)O)O[C@H]2C([C@H](C(CO2)O)O[C@H]2C([C@H](C(CO2)O)O)O)O)O)O)C)C)C)OC1

Canonical Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(CO2)O)OC2C(C(C(CO2)O)O)O)O)O)O)C)C)C)OC1

Molecular Weight

1152.560

Molecular Formula

C54H88O26

Molecular Formula

C54H88O26

Molecular Formula

C55H90O26

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.012

Quantitative Estimate Of Drug Likeness（Qed）

0.083