IngredientID 12815

Bisisodiospyrin

C44H26O12

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12815
Core Entity Id: 17415
Source Entity Count: 1
Preferred Name: Bisisodiospyrin
Name En
Pubchem Id: 169144
Smiles Canonical: CC1=CC2=C(C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O)O)C(=O)C(=CC2=O)C5=CC(=O)C6=C(C5=O)C(=C(C(=C6)C)C7=C8C(=O)C=CC(=O)C8=C(C=C7C)O)O
Molecular Formula: C44H26O12
Molecular Weight: 746.6800
Inchikey: HIBRRCAYIWFCBY-UHFFFAOYSA-N
Inchi: InChI=1S/C44H26O12/c1-15-9-21-27(49)13-19(41(53)35(21)43(55)33(15)31-17(3)11-29(51)37-23(45)5-7-25(47)39(31)37)20-14-28(50)22-10-16(2)34(44(56)36(22)42(20)54)32-18(4)12-30(52)38-24(46)6-8-26(48)40(32)38/h5-14,51-52,55-56H,1-4H3
Isomeric Smiles: CC1=CC2=C(C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O)O)C(=O)C(=CC2=O)C5=CC(=O)C6=C(C5=O)C(=C(C(=C6)C)C7=C8C(=O)C=CC(=O)C8=C(C=C7C)O)O
Cas Id
Ob Score
Mol Logp: 6.2581
Num H Donors: 4
Num H Acceptors: 12
Num Rotatable Bonds: 3
Drug Likeness: 0.1830
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Bisisodiospyrin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Bisisodiospyrin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Bisisodiospyrin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

bisisodiospyrin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1,2':7',2'':7'',1'''-Quaternaphthalene)-1'',4'',5,5'5''',8,8',8'''-octone, 1',4,4''',8''-tetrahydroxy-2,2''',3',6''-tetramethyl-

Role

alias

Source

HERB_v2

Preferred

Name

1',4,4''',8''-Tetrahydroxy-2,2''',3',6''-tetramethyl-[1,2':7',2'':7'',1'''-quaternaphthalen]-1'',4'',5,5',5''',8,8',8'''-octaone

Role

alias

Source

itcmdb_public

Preferred

Name

1',4,4''',8''-Tetrahydroxy-2,2''',3',6''-tetramethyl-[1,2':7',2'':7'',1'''-quaternaphthalen]-1'',4'',5,5',5''',8,8',8'''-octaone

Role

alias

Source

HERB_v2

Preferred

Name

30276-87-0

Role

alias

Source

itcmdb_public

Preferred

Name

30276-87-0

Role

alias

Source

HERB_v2

Preferred

Name

3DEY9X7TZX

Role

alias

Source

itcmdb_public

Preferred

Name

3DEY9X7TZX

Role

alias

Source

HERB_v2

Preferred

Name

8-hydroxy-2-[8-hydroxy-7-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]-7-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methylnaphthalene-1,4-dione

Role

alias

Source

itcmdb_public

Preferred

Name

8-hydroxy-2-[8-hydroxy-7-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]-7-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methylnaphthalene-1,4-dione

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID70184366

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID70184366

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL25938343

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL25938343

Role

alias

Source

HERB_v2

Preferred

Name

UNII-3DEY9X7TZX

Role

alias

Source

HERB_v2

Preferred

Name

UNII-3DEY9X7TZX

Role

alias

Source

itcmdb_public

Preferred

Name

[1,2':7',2'':7'',1'''-Quaternaphthalene]-1'',4'',5,5',5''',8,8',8'''-octone, 1',4,4''',8''-tetrahydroxy-2,2''',3',6''-tetramethyl-

Role

alias

Source

itcmdb_public

Preferred

Name

bisisodiospyrin

Role

alias

Source

TCMBank

Preferred

Name

君迁子

Role

TCM_name

Source

TCMBank

Preferred

Name

JUN QIAN ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

DatepIum Persimmon

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(1,2':7',2'':7'',1'''-Quaternaphthalene)-1'',4'',5,5'5''',8,8',8'''-octone, 1',4,4''',8''-tetrahydroxy-2,2''',3',6''-tetramethyl-1',4,4''',8''-Tetrahydroxy-2,2''',3',6''-tetramethyl-[1,2':7',2'':7'',1'''-quaternaphthalen]-1'',4'',5,5',5''',8,8',8'''-octaone30276-87-03DEY9X7TZX8-hydroxy-2-[8-hydroxy-7-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]-7-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methylnaphthalene-1,4-dioneDTXSID70184366SCHEMBL25938343UNII-3DEY9X7TZX[1,2':7',2'':7'',1'''-Quaternaphthalene]-1'',4'',5,5',5''',8,8',8'''-octone, 1',4,4''',8''-tetrahydroxy-2,2''',3',6''-tetramethyl-君迁子JUN QIAN ZIDatepIum Persimmon

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN018629

Npass

NPC134956

Tcmid

2478

Tcm Id

21028

Pub Chem

169144

Tcmbank

TCMBANKIN022540TCMBANKIN055252

Etcm Ingredient

Bisisodiospyrin

Itcmdb Generated

ITX-INGREDIENT-E6E4D3BB2E36ITX-INGREDIENT-FCF3A6C459E5

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C44H26O12/c1-15-9-21-27(49)13-19(41(53)35(21)43(55)33(15)31-17(3)11-29(51)37-23(45)5-7-25(47)39(31)37)20-14-28(50)22-10-16(2)34(44(56)36(22)42(20)54)32-18(4)12-30(52)38-24(46)6-8-26(48)40(32)38/h5-14,51-52,55-56H,1-4H3

Mol Wt

746.6800000000002

Smiles

CC1=CC2=C(C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O)O)C(=O)C(=CC2=O)C5=CC(=O)C6=C(C5=O)C(=C(C(=C6)C)C7=C8C(=O)C=CC(=O)C8=C(C=C7C)O)O

Mol Log P

6.258080000000009

In Ch Ikey

HIBRRCAYIWFCBY-UHFFFAOYSA-N

Tcm Name

君迁子

Tcm Name2

JUN QIAN ZI

Mol2 Path

/TCM_database/2003_3d_all/936.mol2

Reference

Num Hdonors

Tcm Name En

DatepIum Persimmon

Drug Likeness

0.183

Num Hacceptors

Isomeric Smiles

CC1=CC2=C(C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O)O)C(=O)C(=CC2=O)C5=CC(=O)C6=C(C5=O)C(=C(C(=C6)C)C7=C8C(=O)C=CC(=O)C8=C(C=C7C)O)O

Canonical Smiles

CC1=CC2=C(C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O)O)C(=O)C(=CC2=O)C5=CC(=O)C6=C(C5=O)C(=C(C(=C6)C)C7=C8C(=O)C=CC(=O)C8=C(C=C7C)O)O

Herb Alias Names

30276-87-03DEY9X7TZX1',4,4''',8''-Tetrahydroxy-2,2''',3',6''-tetramethyl-[1,2':7',2'':7'',1'''-quaternaphthalen]-1'',4'',5,5',5''',8,8',8'''-octaoneUNII-3DEY9X7TZXSCHEMBL25938343DTXSID70184366(1,2':7',2'':7'',1'''-Quaternaphthalene)-1'',4'',5,5'5''',8,8',8'''-octone, 1',4,4''',8''-tetrahydroxy-2,2''',3',6''-tetramethyl-8-hydroxy-2-[8-hydroxy-7-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]-7-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methylnaphthalene-1,4-dione[1,2':7',2'':7'',1'''-Quaternaphthalene]-1'',4'',5,5',5''',8,8',8'''-octone, 1',4,4''',8''-tetrahydroxy-2,2''',3',6''-tetramethyl-

Molecular Weight

746.140

Molecular Weight

746.7 g/mol

Molecular Formula

C44H26O12

Molecular Formula

C44H26O12

Molecular Formula

C44H26O12

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.966

Quantitative Estimate Of Drug Likeness（Qed）

0.114