IngredientID 14260

Chitranone

C22H14O6

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Herb: 4Ingredient: 1Target: 12Links: 16

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14260
Core Entity Id: 19018
Source Entity Count: 1
Preferred Name: Chitranone
Name En
Pubchem Id: 633072
Smiles Canonical: CC1=CC(=O)C2=C(C1=O)C=CC(=C2O)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C
Molecular Formula: C22H14O6
Molecular Weight: 374.3480
Inchikey: ITGPISXKMZIRAV-UHFFFAOYSA-N
Inchi: InChI=1S/C22H14O6/c1-9-8-15(24)18-13(19(9)25)7-6-12(21(18)27)16-10(2)20(26)11-4-3-5-14(23)17(11)22(16)28/h3-8,23,27H,1-2H3
Isomeric Smiles: CC1=CC(=O)C2=C(C1=O)C=CC(=C2O)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C
Cas Id: 58274-95-6
Ob Score: 17.7580
Mol Logp: 3.2758
Num H Donors: 2
Num H Acceptors: 6
Num Rotatable Bonds: 1
Drug Likeness: 0.7930
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Chitranone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Chitranone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Chitranone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Chitranone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Chitranone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

海柿

Role

TCM_name

Source

TCMBank

Preferred

Name

HAI SHI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Maritime Persimmon*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1',8-Dihydroxy-3,6'-dimethyl-2,2'-binaphthalene-1,4,5',8'-tetrone

Role

alias

Source

itcmdb_public

Preferred

Name

1',8-Dihydroxy-3,6'-dimethyl-2,2'-binaphthalene-1,4,5',8'-tetrone

Role

alias

Source

HERB_v2

Preferred

Name

5-hydroxy-3-(1-hydroxy-6-methyl-5,8-dioxo-2-naphthyl)-2-methyl-naphthalene-1,4-dione

Role

alias

Source

HERB_v2

Preferred

Name

5-hydroxy-3-(1-hydroxy-6-methyl-5,8-dioxo-2-naphthyl)-2-methyl-naphthalene-1,4-dione

Role

alias

Source

itcmdb_public

Preferred

Name

5-hydroxy-3-(1-hydroxy-6-methyl-5,8-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione

Role

alias

Source

itcmdb_public

Preferred

Name

5-hydroxy-3-(1-hydroxy-6-methyl-5,8-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione

Role

alias

Source

HERB_v2

Preferred

Name

58274-95-6

Role

alias

Source

HERB_v2

Preferred

Name

58274-95-6

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL470658

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL470658

Role

alias

Source

itcmdb_public

Preferred

Name

DB-259321

Role

alias

Source

itcmdb_public

Preferred

Name

DB-259321

Role

alias

Source

HERB_v2

Preferred

Name

ITGPISXKMZIRAV-UHFFFAOYSA-

Role

alias

Source

itcmdb_public

Preferred

Name

ITGPISXKMZIRAV-UHFFFAOYSA-

Role

alias

Source

HERB_v2

Preferred

Name

ITGPISXKMZIRAV-UHFFFAOYSA-N

Role

alias

Source

HERB_v2

Preferred

Name

ITGPISXKMZIRAV-UHFFFAOYSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

[2,2'-Binaphthalene]-1,4,5',8'-tetrone, 1',8-dihydroxy-3,6'-dimethyl-

Role

alias

Source

HERB_v2

Preferred

Name

[2,2'-Binaphthalene]-1,4,5',8'-tetrone, 1',8-dihydroxy-3,6'-dimethyl-

Role

alias

Source

itcmdb_public

Preferred

Name

chiratone;Chitranone

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

海柿HAI SHIMaritime Persimmon*1',8-Dihydroxy-3,6'-dimethyl-2,2'-binaphthalene-1,4,5',8'-tetrone5-hydroxy-3-(1-hydroxy-6-methyl-5,8-dioxo-2-naphthyl)-2-methyl-naphthalene-1,4-dione5-hydroxy-3-(1-hydroxy-6-methyl-5,8-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione58274-95-6CHEMBL470658DB-259321ITGPISXKMZIRAV-UHFFFAOYSA-ITGPISXKMZIRAV-UHFFFAOYSA-N[2,2'-Binaphthalene]-1,4,5',8'-tetrone, 1',8-dihydroxy-3,6'-dimethyl-chiratone;Chitranone

Cross References

Trusted external identifiers retained for this final record.

Cas

58274-95-6

Herb

HBIN020342HBIN020334

Npass

NPC34414

Tcmid

269893541

Tcmsp

MOL009074

Sym Map

SMIT10257

Pub Chem

633072

Tcmbank

TCMBANKIN040006TCMBANKIN059871

Etcm Ingredient

Chitranone

Itcmdb Generated

ITX-INGREDIENT-9DC62AED64D3ITX-INGREDIENT-F80185E4F4D2

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C22H14O6/c1-9-8-15(24)18-13(19(9)25)7-6-12(21(18)27)16-10(2)20(26)11-4-3-5-14(23)17(11)22(16)28/h3-8,23,27H,1-2H3

Mol Wt

374.3480000000001

Cas Id

58274-95-6

Smiles

CC1=CC(=O)C2=C(C1=O)C=CC(=C2O)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C

Mol Log P

3.275800000000002

Version

v1,v2

In Ch Ikey

ITGPISXKMZIRAV-UHFFFAOYSA-N

Ob Score

17.75817.75824323

Suppress

Tcm Name

海柿

Tcm Name2

HAI SHI

Mol2 Path

/TCM_database/2007_3d_all/03541.mol2

Reference

1521, 4185

Num Hdonors

Tcm Name En

Maritime Persimmon*

Drug Likeness

0.793

Num Hacceptors

Isomeric Smiles

CC1=CC(=O)C2=C(C1=O)C=CC(=C2O)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C

Molecule Weight

374.36

Canonical Smiles

CC1=CC(=O)C2=C(C1=O)C=CC(=C2O)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C

Herb Alias Names

[2,2'-Binaphthalene]-1,4,5',8'-tetrone, 1',8-dihydroxy-3,6'-dimethyl-5-hydroxy-3-(1-hydroxy-6-methyl-5,8-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dioneCHEMBL470658ITGPISXKMZIRAV-UHFFFAOYSA-ITGPISXKMZIRAV-UHFFFAOYSA-N58274-95-6DB-2593211',8-Dihydroxy-3,6'-dimethyl-2,2'-binaphthalene-1,4,5',8'-tetrone5-hydroxy-3-(1-hydroxy-6-methyl-5,8-dioxo-2-naphthyl)-2-methyl-naphthalene-1,4-dione

Molecular Weight

374.080

Molecular Weight

374.34

Molecular Formula

C22H14O6

Molecular Formula

C22H14O6

Molecular Formula

C22H14O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.895

Quantitative Estimate Of Drug Likeness（Qed）

0.353