IngredientID 1078

25-o-acetylcimigenol

C33H52O5

Relationship Network

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 1078
Core Entity Id: 4392
Source Entity Count: 1
Preferred Name: 25-o-acetylcimigenol
Name En
Pubchem Id: 46881255
Smiles Canonical: C1([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]3([H])[C@@]4(O[C@]([H])(C([H])([H])[C@@]3([H])C([H])([H])[H])[C@]([H])(C4([H])[H])C(OC(C([H])([H])[H])=O)(C([H])([H])[ H])C([H])([H])[H])[C@@]5([H])O[H])[C@]56C([H])([H])[H])[C@@]6([H])C([H])([H])C7([H])[H])[C@@]7([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H]
Molecular Formula: C33H52O5
Molecular Weight: 528.7740
Inchikey: RWVZCSBFQAARFN-ZHHILIIBSA-N
Inchi: InChI=1S/C33H52O5/c1-18-15-21-20(28(5,6)37-19(2)34)16-33(38-21)25(18)29(7)13-14-32-17-31(32)12-11-24(35)27(3,4)22(31)9-10-23(32)30(29,8)26(33)36/h18,20-26,35-36H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,25-,26-,29-,30-,31-,32+,33-/m1/s1
Isomeric Smiles: C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)OC(=O)C
Cas Id
Ob Score: 13.2570
Mol Logp: 5.8925
Num H Donors: 2
Num H Acceptors: 5
Num Rotatable Bonds: 2
Drug Likeness: 0.4370
Polar Surface Area: 76.0000
Molecular Volume: 395.0000
Alogp: 4.0000

Names

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

Name

25-O-Acetylcimigenol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

25-O-Acetylcimigenol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

25-O-acetylcimigenol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

25-o-acetylcimigenol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

25-o-acetylcimigenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

升麻

Role

TCM_name

Source

TCMBank

Preferred

Name

Cimicifuga foetida

Role

TCM_name2

Source

TCMBank

Preferred

Name

Rhizoma Cimicifugae

Role

TCM_name_en

Source

TCMBank

Preferred

Name

CHEMBL1077049

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1077049

Role

alias

Source

HERB_v2

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.发散风热药(12-12)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-heat dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

升麻Cimicifuga foetidaRhizoma CimicifugaeCHEMBL10770491.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN004699

Npass

NPC478628

Tcmid

353

Tcmsp

MOL012012

Sym Map

SMIT12829

Pub Chem

46881255

Tcmbank

TCMBANKIN038554

Etcm Ingredient

25-O-Acetylcimigenol

Itcmdb Generated

ITX-INGREDIENT-D0888F2F97ED

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C33H52O5/c1-18-15-21-20(28(5,6)37-19(2)34)16-33(38-21)25(18)29(7)13-14-32-17-31(32)12-11-24(35)27(3,4)22(31)9-10-23(32)30(29,8)26(33)36/h18,20-26,35-36H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,25-,26-,29-,30-,31-,32+,33-/m1/s1

Mol Wt

528.7740000000002

Smiles

C1([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]3([H])[C@@]4(O[C@]([H])(C([H])([H])[C@@]3([H])C([H])([H])[H])[C@]([H])(C4([H])[H])C(OC(C([H])([H])[H])=O)(C([H])([H])[ H])C([H])([H])[H])[C@@]5([H])O[H])[C@]56C([H])([H])[H])[C@@]6([H])C([H])([H])C7([H])[H])[C@@]7([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H]

37 Flag

C Count

Mol Log P

5.892500000000007

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

RWVZCSBFQAARFN-ZHHILIIBSA-N

Ob Score

13.25713.2574513.25745007

Suppress

Tcm Name

升麻

Tcm Name2

Cimicifuga foetida

Mol2 Path

/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/升麻/Cimicifuga foetida/structure/25-O-acetylcimigenol.mol2

Num Hdonors

Tcm Name En

Rhizoma Cimicifugae

Level1 Name

1.解表药(28-28)

Level2 Name

2.发散风热药(12-12)

Num H Donors

Drug Likeness

0.437

Num Hacceptors

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-heat dispersing

Isomeric Smiles

C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)OC(=O)C

Molecule Weight

528.85

Num H Acceptors

Canonical Smiles

CC1CC2C(CC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)O)C)O2)C(C)(C)OC(=O)C

Herb Alias Names

CHEMBL1077049

Molecular Weight

528.380

Molecular Volume

395

Molecular Weight

529

Molecular Formula

C33H52O5

Molecular Formula

C33H52O5

Molecular Formula

C33H52O5

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.990

Quantitative Estimate Of Drug Likeness（Qed）

0.437