IngredientID 34289

Symplocos glomerata saponin 4

C51H78O20

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 34289
Core Entity Id: 41308
Source Entity Count: 1
Preferred Name: Symplocos glomerata saponin 4
Name En
Pubchem Id: 23251216
Smiles Canonical: CC(=O)OC1C(C(OC(C1OC(=O)C)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)C(=O)O)OC8C(C(C(CO8)O)O)O
Molecular Formula: C51H78O20
Molecular Weight: 1011.1650
Inchikey: CVLNIDGYSMOFDY-WECPWPAXSA-N
Inchi: InChI=1S/C51H78O20/c1-23(53)65-38-37(69-42-35(59)32(56)27(55)22-64-42)39(41(61)62)70-44(40(38)66-24(2)54)68-31-13-14-48(7)29(47(31,5)6)12-15-50(9)30(48)11-10-25-26-20-46(3,4)16-18-51(26,19-17-49(25,50)8)45(63)71-43-36(60)34(58)33(57)28(21-52)67-43/h10,26-40,42-44,52,55-60H,11-22H2,1-9H3,(H,61,62)/t26-,27+,28+,29-,30+,31-,32-,33+,34-,35+,36+,37-,38-,39-,40+,42-,43-,44+,48-,49+,50+,51-/m0/s1
Isomeric Smiles: CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O
Cas Id
Ob Score
Mol Logp: 2.0135
Num H Donors: 8
Num H Acceptors: 19
Num Rotatable Bonds: 10
Drug Likeness: 0.0670
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Symplocos glomerata saponin 4

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Symplocos glomerata saponin 4

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Symplocos glomerata saponin 4

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Symplocos glomerata saponin 4

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

团花山矾

Role

TCM_name

Source

TCMBank

Preferred

Name

TUAN HUA SHAN FAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Glomerule Sweetleaf

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

团花山矾TUAN HUA SHAN FANGlomerule Sweetleaf

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN045225

Tcmid

20516

Pub Chem

23251216

Tcmbank

TCMBANKIN050445

Etcm Ingredient

Symplocos glomerata saponin 4

Itcmdb Generated

ITX-INGREDIENT-875DA2DDA3B6

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C51H78O20/c1-23(53)65-38-37(69-42-35(59)32(56)27(55)22-64-42)39(41(61)62)70-44(40(38)66-24(2)54)68-31-13-14-48(7)29(47(31,5)6)12-15-50(9)30(48)11-10-25-26-20-46(3,4)16-18-51(26,19-17-49(25,50)8)45(63)71-43-36(60)34(58)33(57)28(21-52)67-43/h10,26-40,42-44,52,55-60H,11-22H2,1-9H3,(H,61,62)/t26-,27+,28+,29-,30+,31-,32-,33+,34-,35+,36+,37-,38-,39-,40+,42-,43-,44+,48-,49+,50+,51-/m0/s1

Mol Wt

1011.165000000001

Mol Log P

2.013500000000006

In Ch Ikey

CVLNIDGYSMOFDY-WECPWPAXSA-N

Tcm Name

团花山矾

Tcm Name2

TUAN HUA SHAN FAN

Mol2 Path

/TCM_database/2007_3d_all/20532.mol2

Reference

3783

Num Hdonors

Tcm Name En

Glomerule Sweetleaf

Drug Likeness

0.067

Num Hacceptors

Isomeric Smiles

CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O

Canonical Smiles

CC(=O)OC1C(C(OC(C1OC(=O)C)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)C(=O)O)OC8C(C(C(CO8)O)O)O

Molecular Weight

1010.510

Molecular Formula

C51H78O20

Molecular Formula

C51H78O20

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.026

Quantitative Estimate Of Drug Likeness（Qed）

0.067