IngredientID 25753

Measaponin

C64H100O28

Relationship Network

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25753
Core Entity Id: 31820
Source Entity Count: 1
Preferred Name: Measaponin
Name En
Pubchem Id: 163013294
Smiles Canonical: C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]23[C@H](O)C[C@]4(C)[C@@](CC[C@@H]5[C@@]6(C)CC[C@@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@H]6CC[C@]54C)(O[C@@H]2O)[C@H]3CC1(C)C
Molecular Formula: C64H100O28
Molecular Weight: 1317.5000
Inchikey: NTQUQUTWPVPTIF-WFVHHOCLSA-N
Inchi: InChI=1S/C64H100O28/c1-13-25(3)51(79)90-48-49(91-52(80)26(4)14-2)64-32(21-58(48,6)7)63(92-57(64)81)20-16-31-60(10)18-17-34(59(8,9)30(60)15-19-61(31,11)62(63,12)22-33(64)67)85-56-47(89-54-42(75)39(72)36(69)28(23-65)83-54)44(43(76)45(87-56)50(77)78)86-55-46(40(73)37(70)29(24-66)84-55)88-53-41(74)38(71)35(68)27(5)82-53/h13-14,27-49,53-57,65-76,81H,15-24H2,1-12H3,(H,77,78)/b25-13-,26-14-/t27-,28+,29+,30+,31+,32+,33+,34+,35-,36+,37+,38+,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49-,53-,54-,55-,56+,57-,60-,61+,62-,63-,64+/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp: 2.0000
Num H Donors: 14
Num H Acceptors: 28
Num Rotatable Bonds: 17
Drug Likeness
Polar Surface Area: 436.0000
Molecular Volume
Alogp

Names

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

Name

Measaponin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Measaponin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Measaponin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

鲫鱼胆

Role

TCM_name

Source

TCMBank

Preferred

Name

JI YU DAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Treasure Maesa

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

鲫鱼胆JI YU DANTreasure Maesa

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN034609

Tcmid

31475

Tcmbank

TCMBANKIN041284

Attributes

Merged source attributes and domain-specific metadata.

Smiles

[C@@]1([H])(O[H])[C@]([H])(C([H])([H])[H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@]3([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[C@ ]5([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]6([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)\C(\C([H])([H])[H])=C([H])/C([H])([H])[ H])[C@]7([H])OC(=O)\C(\C([H])([H])[H])=C([H])/C([H])([H])[H])[C@@]7([C@@]([H])(O[H])O6)[C@]([H])(O[H])C8([H])[H])[C@@]89C([H])([H])[H])[C@@]9(C([H])([H])[H])C([H])([H])C%10([H])[H])[C@@]%10([H])C5(C([ H])([H])[H])C([H])([H])[H])O[C@]([H])(C(=O)O[H])[C@@]3([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H]

Tcm Name

鲫鱼胆

Tcm Name2

JI YU DAN

Mol2 Path

/TCM_database/2003_3d_all/5099.mol2

Reference

840

Tcm Name En

Treasure Maesa

Molecular Formula

C64H100O28

Molecular Formula

C64H100O28