IngredientID 11700

Assamsaponin f

C62H94O29

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Herb: 1Ingredient: 1Target: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11700
Core Entity Id: 16175
Source Entity Count: 1
Preferred Name: Assamsaponin f
Name En
Pubchem Id: 10677946
Smiles Canonical: CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2OC(=O)C)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C
Molecular Formula: C62H94O29
Molecular Weight: 1303.4050
Inchikey: BJFNIGZQPQQAFL-UTPDYZQNSA-N
Inchi: InChI=1S/C62H94O29/c1-11-25(2)52(80)91-49-50(83-27(4)68)62(24-66)29(18-57(49,5)6)28-12-13-34-58(7)16-15-35(59(8,23-65)33(58)14-17-60(34,9)61(28,10)19-36(62)82-26(3)67)86-56-48(90-54-43(76)41(74)39(72)32(21-64)85-54)45(44(77)46(88-56)51(78)79)87-55-47(37(70)30(69)22-81-55)89-53-42(75)40(73)38(71)31(20-63)84-53/h11-12,23,29-50,53-56,63-64,66,69-77H,13-22,24H2,1-10H3,(H,78,79)/b25-11-/t29-,30-,31+,32+,33+,34+,35-,36+,37-,38+,39-,40-,41-,42+,43+,44-,45-,46-,47+,48+,49-,50-,53-,54-,55-,56+,58-,59-,60+,61+,62-/m0/s1
Isomeric Smiles: C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)OC(=O)C)CO)OC(=O)C
Cas Id
Ob Score
Mol Logp: -2.0804
Num H Donors: 13
Num H Acceptors: 28
Num Rotatable Bonds: 17
Drug Likeness: 0.0190
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Assamsaponin F

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Assamsaponin F

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Assamsaponin f

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Assamsaponin f

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

普洱茶

Role

TCM_name

Source

TCMBank

Preferred

Name

PU ER CHA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Assam Tea

Role

TCM_name_en

Source

TCMBank

Preferred

Name

316157-15-0

Role

alias

Source

itcmdb_public

Preferred

Name

316157-15-0

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:191660

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:191660

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID601098058

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID601098058

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

普洱茶PU ER CHAAssam Tea316157-15-0CHEBI:191660DTXSID601098058

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN017174

Tcmid

1919

Pub Chem

10677946131751997

Tcmbank

TCMBANKIN049416

Etcm Ingredient

Assamsaponin F

Itcmdb Generated

ITX-INGREDIENT-AD5274CB8741

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C62H94O29/c1-11-25(2)52(80)91-49-50(83-27(4)68)62(24-66)29(18-57(49,5)6)28-12-13-34-58(7)16-15-35(59(8,23-65)33(58)14-17-60(34,9)61(28,10)19-36(62)82-26(3)67)86-56-48(90-54-43(76)41(74)39(72)32(21-64)85-54)45(44(77)46(88-56)51(78)79)87-55-47(37(70)30(69)22-81-55)89-53-42(75)40(73)38(71)31(20-63)84-53/h11-12,23,29-50,53-56,63-64,66,69-77H,13-22,24H2,1-10H3,(H,78,79)/b25-11-/t29-,30-,31+,32+,33+,34+,35-,36+,37-,38+,39-,40-,41-,42+,43+,44-,45-,46-,47+,48+,49-,50-,53-,54-,55-,56+,58-,59-,60+,61+,62-/m0/s1

Mol Wt

1303.405

Mol Log P

-2.080399999999987

In Ch Ikey

BJFNIGZQPQQAFL-UTPDYZQNSA-N

Tcm Name

普洱茶

Tcm Name2

PU ER CHA

Mol2 Path

/TCM_database/2007_3d_all/01919.mol2

Reference

4537

Num Hdonors

Tcm Name En

Assam Tea

Drug Likeness

0.019

Num Hacceptors

Isomeric Smiles

C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)OC(=O)C)CO)OC(=O)C

Canonical Smiles

CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2OC(=O)C)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C

Herb Alias Names

CHEBI:191660DTXSID601098058316157-15-0

Molecular Weight

1302.590

Molecular Weight

1303.4 g/mol

Molecular Formula

C62H94O29

Molecular Formula

C62H94O29

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.017

Quantitative Estimate Of Drug Likeness（Qed）

0.019