IngredientID 18027

Emodinanthrone

C15H12O4

Relationship Network

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Herb: 12Ingredient: 1Target: 4Links: 17

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 18027
Core Entity Id: 23213
Source Entity Count: 1
Preferred Name: Emodinanthrone
Name En
Pubchem Id: 122635
Smiles Canonical: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)O
Molecular Formula: C15H12O4
Molecular Weight: 256.2570
Inchikey: LAJSXCAVRQXZIO-UHFFFAOYSA-N
Inchi: InChI=1S/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3
Isomeric Smiles: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)O
Cas Id: 491-60-1
Ob Score: 24.7207
Mol Logp: 2.2470
Num H Donors: 3
Num H Acceptors: 4
Num Rotatable Bonds: 0
Drug Likeness: 0.5760
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Emodin anthrone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Emodinanthrone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Emodinanthrone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Emodinanthrone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Emodinanthrone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

1,3,8-Trihydroxy-6-methyl-10H-anthracen-9-one

Role

alias

Source

TCMBank

Preferred

Name

1,3,8-Trihydroxy-6-methyl-10H-anthracen-9-one

Role

alias

Source

HERB_v2

Preferred

Name

1,3,8-Trihydroxy-6-methyl-10H-anthracen-9-one

Role

alias

Source

itcmdb_public

Preferred

Name

1,3,8-Trihydroxy-6-methyl-9(10H)-Anthracenone

Role

alias

Source

TCMBank

Preferred

Name

1,3,8-Trihydroxy-6-methylanthrone

Role

alias

Source

TCMBank

Preferred

Name

1,3,8-Trihydroxy-6-methylanthrone

Role

alias

Source

itcmdb_public

Preferred

Name

1,3,8-Trihydroxy-6-methylanthrone

Role

alias

Source

HERB_v2

Preferred

Name

1,6,8-trihydroxy-3-methyl-10-hydroanthracen-9-one

Role

alias

Source

TCMBank

Preferred

Name

2,4,5-trihydroxy-7-methylanthracen-10(9H)-one

Role

alias

Source

TCMBank

Preferred

Name

491-60-1

Role

alias

Source

HERB_v2

Preferred

Name

491-60-1

Role

alias

Source

itcmdb_public

Preferred

Name

491-60-1

Role

alias

Source

TCMBank

Preferred

Name

491E601

Role

alias

Source

TCMBank

Preferred

Name

6-Methyl-1,3,8,9-anthracenetetrol

Role

alias

Source

TCMBank

Preferred

Name

77C500W1A2

Role

alias

Source

HERB_v2

Preferred

Name

77C500W1A2

Role

alias

Source

TCMBank

Preferred

Name

77C500W1A2

Role

alias

Source

itcmdb_public

Preferred

Name

9(10H)-Anthracenone, 1,3,8-trihydroxy-6-methyl-

Role

alias

Source

itcmdb_public

Preferred

Name

9(10H)-Anthracenone, 1,3,8-trihydroxy-6-methyl-

Role

alias

Source

HERB_v2

Preferred

Name

9(10H)-Anthracenone, 1,3,8-trihydroxy-6-methyl-

Role

alias

Source

TCMBank

Preferred

Name

AC-1208

Role

alias

Source

TCMBank

Preferred

Name

AC1L3UZ6

Role

alias

Source

TCMBank

Preferred

Name

AIDS-002046

Role

alias

Source

TCMBank

Preferred

Name

AKOS025401350

Role

alias

Source

TCMBank

Preferred

Name

AN-15164

Role

alias

Source

TCMBank

Preferred

Name

BC228045

Role

alias

Source

TCMBank

Preferred

Name

BDBM50060878

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL122192

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL122192

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL122192

Role

alias

Source

itcmdb_public

Preferred

Name

D00BSX

Role

alias

Source

TCMBank

Preferred

Name

DTXSID80197684

Role

alias

Source

TCMBank

Preferred

Name

Emodin anthrone

Role

alias

Source

itcmdb_public

Preferred

Name

Emodin anthrone

Role

alias

Source

HERB_v2

Preferred

Name

Emodinanthranol

Role

alias

Source

TCMBank

Preferred

Name

Emodinol

Role

alias

Source

TCMBank

Preferred

Name

Frangula emodin anthrone

Role

alias

Source

TCMBank

Preferred

Name

Frangula emodin anthrone

Role

alias

Source

HERB_v2

Preferred

Name

Frangula emodin anthrone

Role

alias

Source

itcmdb_public

Preferred

Name

Frangulaemodinanthranol

Role

alias

Source

TCMBank

Preferred

Name

LAJSXCAVRQXZIO-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

Protophyscihydrone

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL6046328

Role

alias

Source

TCMBank

Preferred

Name

UNII-77C500W1A2

Role

alias

Source

TCMBank

Preferred

Name

ZINC6070245

Role

alias

Source

TCMBank

Preferred

Name

emodin anthrone

Role

alias

Source

TCMBank

Preferred

Name

emodin-9-anthrone

Role

alias

Source

HERB_v2

Preferred

Name

emodin-9-anthrone

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Emodin anthrone1,3,8-Trihydroxy-6-methyl-10H-anthracen-9-one1,3,8-Trihydroxy-6-methyl-9(10H)-Anthracenone1,3,8-Trihydroxy-6-methylanthrone1,6,8-trihydroxy-3-methyl-10-hydroanthracen-9-one2,4,5-trihydroxy-7-methylanthracen-10(9H)-one491-60-1491E6016-Methyl-1,3,8,9-anthracenetetrol77C500W1A29(10H)-Anthracenone, 1,3,8-trihydroxy-6-methyl-AC-1208AC1L3UZ6AIDS-002046AKOS025401350AN-15164BC228045BDBM50060878CHEMBL122192D00BSXDTXSID80197684EmodinanthranolEmodinolFrangula emodin anthroneFrangulaemodinanthranolLAJSXCAVRQXZIO-UHFFFAOYSA-NProtophyscihydroneSCHEMBL6046328UNII-77C500W1A2ZINC6070245emodin-9-anthrone

Cross References

Trusted external identifiers retained for this final record.

Cas

491-60-1

Herb

HBIN025052

Npass

NPC267205

Tcmid

6776

Tcmsp

MOL003353

Sym Map

SMIT05436SMIT15237

Tcm Id

18135

Pub Chem

122635

Tcmbank

TCMBANKIN025498

Etcm Ingredient

Emodin anthrone

Itcmdb Generated

ITX-INGREDIENT-D44426C3904C

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3

Mol Wt

256.2569999999999

Cas Id

491-60-1

Smiles

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)O

Mol Log P

2.247020000000001

Version

v1,v2

In Ch Ikey

LAJSXCAVRQXZIO-UHFFFAOYSA-N

Ob Score

24.720656524.72065724.721

Suppress

Num Hdonors

Drug Likeness

0.576

Num Hacceptors

Isomeric Smiles

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)O

Molecule Weight

256.27

Canonical Smiles

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2)C=C(C=C3O)O

Herb Alias Names

Emodin anthrone491-60-11,3,8-Trihydroxy-6-methyl-10H-anthracen-9-oneemodin-9-anthrone1,3,8-Trihydroxy-6-methylanthroneFrangula emodin anthroneCHEMBL1221929(10H)-Anthracenone, 1,3,8-trihydroxy-6-methyl-77C500W1A2

Molecular Weight

256.070

Molecular Weight

256.25

Molecular Formula

C15H12O4

Molecular Formula

C15H12O4

Molecular Formula

C15H12O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.944

Quantitative Estimate Of Drug Likeness（Qed）

0.466