IngredientID 47

21alpha-hydroxyisoglabrolide

C30H44O5

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 47
Core Entity Id: 497
Source Entity Count: 1
Preferred Name: 21alpha-hydroxyisoglabrolide
Name En
Pubchem Id: 101280184
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C(=O)C([H])=C([C@@]2(C([H])([H])[C@](C([H])([H])[H])(C(O2)=O)[C@]([H])(O[H])C3([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]45C([H])( [H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
Molecular Formula: C30H44O5
Molecular Weight: 484.6770
Inchikey: PTBIPWZVPOYGSK-NHSQHBDKSA-N
Inchi: InChI=1S/C30H44O5/c1-24(2)18-8-11-29(7)22(26(18,4)10-9-20(24)32)17(31)14-19-28(29,6)13-12-25(3)15-21(33)27(5)16-30(19,25)35-23(27)34/h14,18,20-22,32-33H,8-13,15-16H2,1-7H3/t18-,20-,21+,22+,25-,26-,27-,28+,29+,30-/m0/s1
Isomeric Smiles: C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@]16C[C@@]([C@@H](C2)O)(C(=O)O6)C)C
Cas Id
Ob Score
Mol Logp: 4.9782
Num H Donors: 2
Num H Acceptors: 5
Num Rotatable Bonds: 0
Drug Likeness: 0.4740
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

21alpha-Hydroxyisoglabrolide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

21alpha-Hydroxyisoglabrolide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

21alpha-hydroxyisoglabrolide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

21alpha-hydroxyisoglabrolide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

光果甘草

Role

TCM_name

Source

TCMBank

Preferred

Name

GUANG GUO GAN CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Licorice

Role

TCM_name_en

Source

TCMBank

Preferred

Name

18184-25-3

Role

alias

Source

itcmdb_public

Preferred

Name

18184-25-3

Role

alias

Source

HERB_v2

Preferred

Name

18I+/--Olean-12-en-29-oic acid, 3I(2),18,21I+/--trihydroxy-11-oxo-, I(3)-lactone, (-)-

Role

alias

Source

itcmdb_public

Preferred

Name

18I+/--Olean-12-en-29-oic acid, 3I(2),18,21I+/--trihydroxy-11-oxo-, I(3)-lactone, (-)-

Role

alias

Source

HERB_v2

Preferred

Name

21α-hydroxyisoglabrolide

Role

alias

Source

TCMBank

Preferred

Name

DTXSID101146137

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID101146137

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

光果甘草GUANG GUO GAN CAOLicorice18184-25-318I+/--Olean-12-en-29-oic acid, 3I(2),18,21I+/--trihydroxy-11-oxo-, I(3)-lactone, (-)-21α-hydroxyisoglabrolideDTXSID101146137

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN003542

Npass

NPC129978

Tcmid

1024631206

Pub Chem

101280184

Tcmbank

TCMBANKIN045975

Etcm Ingredient

21alpha-Hydroxyisoglabrolide

Itcmdb Generated

ITX-INGREDIENT-460DB4B0F8C8

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H44O5/c1-24(2)18-8-11-29(7)22(26(18,4)10-9-20(24)32)17(31)14-19-28(29,6)13-12-25(3)15-21(33)27(5)16-30(19,25)35-23(27)34/h14,18,20-22,32-33H,8-13,15-16H2,1-7H3/t18-,20-,21+,22+,25-,26-,27-,28+,29+,30-/m0/s1

Mol Wt

484.6770000000003

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C(=O)C([H])=C([C@@]2(C([H])([H])[C@](C([H])([H])[H])(C(O2)=O)[C@]([H])(O[H])C3([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]45C([H])( [H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]

Mol Log P

4.978200000000006

In Ch Ikey

PTBIPWZVPOYGSK-NHSQHBDKSA-N

Tcm Name

光果甘草

Tcm Name2

GUANG GUO GAN CAO

Mol2 Path

/TCM_database/2003_3d_all/4075.mol2

Reference

2660

Num Hdonors

Tcm Name En

Licorice

Drug Likeness

0.474

Num Hacceptors

Isomeric Smiles

C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@]16C[C@@]([C@@H](C2)O)(C(=O)O6)C)C

Canonical Smiles

CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C46CC(C(C5)O)(C(=O)O6)C)C)C)C)C

Herb Alias Names

DTXSID10114613718184-25-318I+/--Olean-12-en-29-oic acid, 3I(2),18,21I+/--trihydroxy-11-oxo-, I(3)-lactone, (-)-

Molecular Weight

484.320

Molecular Weight

484.7 g/mol

Molecular Formula

C30H44O5

Molecular Formula

C30H44O5

Molecular Formula

C30H44O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.865

Quantitative Estimate Of Drug Likeness（Qed）

0.474