IngredientID 11674

Aspidistrin

C50H80O22

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11674
Core Entity Id: 16146
Source Entity Count: 1
Preferred Name: Aspidistrin
Name En
Pubchem Id: 21670028
Smiles Canonical: [C@@]1([H])(O[H])[C@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@@]3([H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H] )([H])[C@@]5(C([H])([H])[H])C(=C([H])C([H])([H])[C@]6([H])[C@]5([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@]7(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H] )C7([H])[H])O8)[C@]8([H])C9([H])[H])[C@@]69[H])C4([H])[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[C@]([H])(O[C@]%10([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]%10([H])O[H])[C@]1([H])O[H ]
Molecular Formula: C50H80O22
Molecular Weight: 1033.1680
Inchikey: XGYNVBAFYOIJRP-FRGGILKTSA-N
Inchi: InChI=1S/C50H80O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h5,20-21,23-47,51-62H,6-19H2,1-4H3/t20-,21+,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-/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp: -2.3502
Num H Donors: 12
Num H Acceptors: 22
Num Rotatable Bonds: 11
Drug Likeness: 0.0960
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Aspidistrin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Aspidistrin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Aspidistrin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Aspidistrin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Aspidistrin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

aspidistrin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

蜘蛛抱蛋; 白毛藤

Role

TCM_name

Source

TCMBank

Preferred

Name

ZHI ZHU BAO DAN; BAI MAO TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Aspidistra; Bittersweet

Role

TCM_name_en

Source

TCMBank

Preferred

Name

SCHEMBL7195517

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL7195517

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

蜘蛛抱蛋; 白毛藤ZHI ZHU BAO DAN; BAI MAO TENGCommon Aspidistra; BittersweetSCHEMBL7195517

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN017150

Npass

NPC179144

Tcmid

1898

Sym Map

SMIT22447

Pub Chem

21670028

Tcmbank

TCMBANKIN055177

Etcm Ingredient

aspidistrin

Itcmdb Generated

ITX-INGREDIENT-3149BE8EBA75ITX-INGREDIENT-934070FD26AEITX-INGREDIENT-B6D9A5B7C482

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C50H80O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h5,20-21,23-47,51-62H,6-19H2,1-4H3/t20-,21+,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-/m1/s1

Mol Wt

1033.168000000001

Smiles

[C@@]1([H])(O[H])[C@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@@]3([H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@@]4([H])C([H])([H])C([H] )([H])[C@@]5(C([H])([H])[H])C(=C([H])C([H])([H])[C@]6([H])[C@]5([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@]7(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H] )C7([H])[H])O8)[C@]8([H])C9([H])[H])[C@@]69[H])C4([H])[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]2([H])O[C@]([H])(O[C@]%10([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]%10([H])O[H])[C@]1([H])O[H ]

Mol Log P

-2.350199999999984

Version

In Ch Ikey

XGYNVBAFYOIJRP-FRGGILKTSA-N

Suppress

Tcm Name

蜘蛛抱蛋; 白毛藤

Tcm Name2

ZHI ZHU BAO DAN; BAI MAO TENG

Mol2 Path

/TCM_database/2003_3d_all/700.mol2

Reference

6, 660

Num Hdonors

Tcm Name En

Common Aspidistra; Bittersweet

Drug Likeness

0.096

Num Hacceptors

Isomeric Smiles

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1

Canonical Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1

Herb Alias Names

SCHEMBL7195517

Molecular Weight

1032.510

Molecular Formula

C50H80O22

Molecular Formula

C50H80O22

Molecular Formula

C50H80O22

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.012

Quantitative Estimate Of Drug Likeness（Qed）

0.096