IngredientID 22146

Inflexin ii

C24H32O7

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22146
Core Entity Id: 27800
Source Entity Count: 1
Preferred Name: Inflexin ii
Name En
Pubchem Id: 10502865
Smiles Canonical: C=C1C(=O)[C@@]23CC(=O)[C@@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]4(C)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1C3
Molecular Formula: C24H32O7
Molecular Weight: 432.5000
Inchikey: LSJBRRZMOVGSIZ-XRBPMINJSA-N
Inchi: InChI=1S/C24H32O7/c1-11-14-7-16(30-12(2)25)20-23(6)17(28)8-18(31-13(3)26)22(4,5)19(23)15(27)10-24(20,9-14)21(11)29/h14,16-20,28H,1,7-10H2,2-6H3/t14-,16+,17+,18+,19-,20+,23-,24+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp: 1.8000
Num H Donors: 1
Num H Acceptors: 7
Num Rotatable Bonds: 4
Drug Likeness
Polar Surface Area: 107.0000
Molecular Volume
Alogp

Names

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

Name

Inflexin (II)

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Inflexin ii

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Inflexin ii

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

inflexin(ii)

Role

preferred

Source

TCMBank

Preferred

Yes

Name

龙胜香茶菜

Role

TCM_name

Source

TCMBank

Preferred

Name

LONG SHENG XIANG CHA CAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Longshen Rabdosia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

inflexin

Role

alias

Source

TCMBank

Preferred

Name

Inflexin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

内折香茶菜

Role

TCM_name

Source

TCMBank

Preferred

Name

NEI ZHE XIANG CHA CAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Inflexed Rabdosia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1alpha,3beta,5beta,8alpha,9beta,10alpha,11beta,13alpha)-1-hydroxy-6,15-dioxokaur-16-ene-3,11-diyl diacetate

Role

alias

Source

HERB_v2

Preferred

Name

3b,11b-Diacetoxy-1a-hydroxykaura-16-ene-6,15-dione

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:66075

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL389954

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID60282820

Role

alias

Source

itcmdb_public

Preferred

Name

Q27134587

Role

alias

Source

HERB_v2

Preferred

Name

[(1S,4R,6S,8S,9S,10S,11S,13S)-6-acetyloxy-8-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

Role

alias

Source

itcmdb_public

Preferred

Name

ent-1alpha-hydroxy-3beta,6a-diacetoxykaur-16-en-11,15-dione

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Inflexin (II)inflexin(ii)龙胜香茶菜LONG SHENG XIANG CHA CAILongshen Rabdosiainflexin内折香茶菜NEI ZHE XIANG CHA CAIInflexed Rabdosia(1alpha,3beta,5beta,8alpha,9beta,10alpha,11beta,13alpha)-1-hydroxy-6,15-dioxokaur-16-ene-3,11-diyl diacetate3b,11b-Diacetoxy-1a-hydroxykaura-16-ene-6,15-dioneCHEBI:66075CHEMBL389954DTXCID60282820Q27134587[(1S,4R,6S,8S,9S,10S,11S,13S)-6-acetyloxy-8-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetateent-1alpha-hydroxy-3beta,6a-diacetoxykaur-16-en-11,15-dione

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN030155HBIN030156HBIN030153

Npass

NPC293866

Tcmid

110511105031313

Pub Chem

10502865

Tcmbank

TCMBANKIN000261TCMBANKIN059019TCMBANKIN005375

Etcm Ingredient

Inflexin (II)

Itcmdb Generated

ITX-INGREDIENT-730E852C44AEITX-INGREDIENT-95B6A0B3EE1AITX-INGREDIENT-72226016B1AB

Attributes

Merged source attributes and domain-specific metadata.

Smiles

C1([H])([H])[C@]([H])(O[H])[C@@](C([H])([H])[H])([C@@]2([H])[C@]3(C([H])([H])[C@]([H])(C(=C([H])[H])C3=O)C([H])([H])[C@]2([H])OC(=O)C([H])([H])[H])C([H])([H])C4=O)[C@@]4([H])C(C([H])([H])[H])(C([H])([ H])[H])[C@@]1([H])OC(C([H])([H])[H])=OCC(=O)OC1CC2CC3(C1C4(C(CC(C(C4C(=O)C3)(C)C)OC(=O)C)O)C)C(=O)C2=C

Tcm Name

龙胜香茶菜

Tcm Name2

LONG SHENG XIANG CHA CAI

Mol2 Path

/TCM_database/2003_3d_all/4275.mol2

Reference

690

Tcm Name En

Longshen Rabdosia

Molecular Weight

432.210

Molecular Weight

432.5 g/mol

Molecular Formula

C24H32O7

Molecular Formula

C24H32O7

Molecular Formula

C24H32O7

Fda Maximum Daily Dose (Fdamdd)

0.943

Quantitative Estimate Of Drug Likeness（Qed）

0.527