IngredientID 8228

7beta,11beta,14beta,20-tetrahydroxy-ent-kaur-16-en-6,15-dione

C20H26O6

Relationship Network

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 8228
Core Entity Id: 12318
Source Entity Count: 1
Preferred Name: 7beta,11beta,14beta,20-tetrahydroxy-ent-kaur-16-en-6,15-dione
Name En
Pubchem Id: 10338680
Smiles Canonical: C1([H])([H])C([H])([H])[C@]2([C@@]([H])(O[H])[C@@](O[H])([C@@]3([C@]([H])(O[H])[C@]([H])(C(=C([H])[H])C3=O)C([H])([H])[C@]4([H])O[H])[C@]24[H])C5=O)[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[ H]
Molecular Formula: C20H26O6
Molecular Weight: 362.4220
Inchikey: YCJQKTJYPZVQBL-UROHRTLPSA-N
Inchi: InChI=1S/C20H26O6/c1-8-9-7-10(21)11-18-6-4-5-17(2,3)12(18)15(24)20(26,16(18)25)19(11,13(8)22)14(9)23/h9-12,14,16,21,23,25-26H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14+,16?,18+,19-,20-/m0/s1
Isomeric Smiles: CC1(CCC[C@@]23[C@@H]1C(=O)[C@](C2O)([C@]45[C@H]3[C@H](C[C@H]([C@H]4O)C(=C)C5=O)O)O)C
Cas Id
Ob Score
Mol Logp: -0.0294
Num H Donors: 4
Num H Acceptors: 6
Num Rotatable Bonds: 0
Drug Likeness: 0.4500
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

7Beta,11Beta,14Beta,20-Tetrahydroxy-Ent-Kaur-16-En-6,15-Dione

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

7Beta,11Beta,14Beta,20-Tetrahydroxy-Ent-Kaur-16-En-6,15-Dione

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

7beta,11beta,14beta,20-Tetrahydroxy-ent-kaur-16-en-6,15-dione

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

7beta,11beta,14beta,20-Tetrahydroxy-ent-kaur-16-en-6,15-dione

Role

preferred

Source

TCMBank

Preferred

Yes

Name

7beta,11beta,14beta,20-tetrahydroxy-ent-kaur-16-en-6,15-dione

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

7beta,11beta,14beta,20-tetrahydroxy-ent-kaur-16-en-6,15-dione

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

紫毛香茶菜

Role

TCM_name

Source

TCMBank

Preferred

Name

ZI MAO XIANG CHA CAI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Purplehair Rabdosia

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

紫毛香茶菜ZI MAO XIANG CHA CAIPurplehair Rabdosia

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN013060

Npass

NPC255136

Tcmid

2110732034

Sym Map

SMIT19497

Pub Chem

10338680

Tcmbank

TCMBANKIN000757

Etcm Ingredient

7beta,11beta,14beta,20-Tetrahydroxy-ent-kaur-16-en-6,15-dione

Itcmdb Generated

ITX-INGREDIENT-74EE440837FBITX-INGREDIENT-85BACC3E18F7

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C20H26O6/c1-8-9-7-10(21)11-18-6-4-5-17(2,3)12(18)15(24)20(26,16(18)25)19(11,13(8)22)14(9)23/h9-12,14,16,21,23,25-26H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14+,16?,18+,19-,20-/m0/s1

Mol Wt

362.4220000000001

Smiles

C1([H])([H])C([H])([H])[C@]2([C@@]([H])(O[H])[C@@](O[H])([C@@]3([C@]([H])(O[H])[C@]([H])(C(=C([H])[H])C3=O)C([H])([H])[C@]4([H])O[H])[C@]24[H])C5=O)[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[ H]

Mol Log P

-0.02940000000000015

Version

v1,v2

In Ch Ikey

YCJQKTJYPZVQBL-UROHRTLPSA-N

Suppress

Tcm Name

紫毛香茶菜

Tcm Name2

ZI MAO XIANG CHA CAI

Mol2 Path

/TCM_database/2003_3d_all/8315.mol2

Reference

653

Num Hdonors

Tcm Name En

Purplehair Rabdosia

Drug Likeness

0.45

Num Hacceptors

Isomeric Smiles

CC1(CCC[C@@]23[C@@H]1C(=O)[C@](C2O)([C@]45[C@H]3[C@H](C[C@H]([C@H]4O)C(=C)C5=O)O)O)C

Canonical Smiles

CC1(CCCC23C1C(=O)C(C2O)(C45C3C(CC(C4O)C(=C)C5=O)O)O)C

Molecular Weight

362.170

Molecular Formula

C20H26O6

Molecular Formula

C20H26O6

Molecular Formula

C20H26O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.879

Quantitative Estimate Of Drug Likeness（Qed）

0.450