ITCMDBv1
IngredientID 7317

6,6',10,10',12,12'-hex achloroisoperrottetin a

C28H20Cl6O4

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7317
Core Entity Id
11315
Source Entity Count
1
Preferred Name
6,6',10,10',12,12'-hex achloroisoperrottetin a
Name En
Pubchem Id
637302
Smiles Canonical
C1=CC(=C(C(=C1CCC2=CC(=C(C(=C2)Cl)O)C3=C(C(=CC(=C3)CCC4=C(C(=C(C=C4)Cl)O)Cl)Cl)O)Cl)O)Cl
Molecular Formula
C28H20Cl6O4
Molecular Weight
633.1820
Inchikey
TXXVDUPOVDOCGE-UHFFFAOYSA-N
Inchi
InChI=1S/C28H20Cl6O4/c29-19-7-5-15(23(33)27(19)37)3-1-13-9-17(25(35)21(31)11-13)18-10-14(12-22(32)26(18)36)2-4-16-6-8-20(30)28(38)24(16)34/h5-12,35-38H,1-4H2
Isomeric Smiles
C1=CC(=C(C(=C1CCC2=CC(=C(C(=C2)Cl)O)C3=C(C(=CC(=C3)CCC4=C(C(=C(C=C4)Cl)O)Cl)Cl)O)Cl)O)Cl
Cas Id
Ob Score
Mol Logp
9.6668
Num H Donors
4
Num H Acceptors
4
Num Rotatable Bonds
7
Drug Likeness
0.1640
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
6,6',10,10',12,12'-Hexachloroisoperrottetin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6,6',10,10',12,12'-hex achloroisoperrottetin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6,6',10,10',12,12'-hex achloroisoperrottetin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6,6',10,10',12,12'-hex achloroisoperrottetin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3'-Dichloro-5,5'-bis[2-(2,4-dichloro-3-hydroxy-phenyl)-ethyl]-biphenyl-2,2'-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3'-dichloro-5,5'-bis[2-(2,4-dichloro-3-hydroxyphenyl)ethyl]biphenyl-2,2'-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,6',10,10',12,12'-Hexachloroisoperrottetin A
Role
alias
Source
HERB_v2
Preferred
No
Name
6,6',10,10',12,12'-Hexachloroisoperrottetin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C28H20Cl6O4/c29-19-7-5-15(23(33)27(19)37)3-1-13-9-17(25(35)21(31)11-13)18-10-14(12-22(32)26(18)36)2-4-16-6-8-20(30)28(38)24(16)34/h5-12,35-38H,1-4H
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C28H20Cl6O4/c29-19-7-5-15(23(33)27(19)37)3-1-13-9-17(25(35)21(31)11-13)18-10-14(12-22(32)26(18)36)2-4-16-6-8-20(30)28(38)24(16)34/h5-12,35-38H,1-4H
Role
alias
Source
HERB_v2
Preferred
No
Name
[1,1'-biphenyl]-2,2'-diol, 3,3'-dichloro-5,5'-bis[2-(2,4-dichloro-3-hydroxyphenyl)ethyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
[1,1'-biphenyl]-2,2'-diol, 3,3'-dichloro-5,5'-bis[2-(2,4-dichloro-3-hydroxyphenyl)ethyl]-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

6,6',10,10',12,12'-Hexachloroisoperrottetin A3,3'-Dichloro-5,5'-bis[2-(2,4-dichloro-3-hydroxy-phenyl)-ethyl]-biphenyl-2,2'-diol3,3'-dichloro-5,5'-bis[2-(2,4-dichloro-3-hydroxyphenyl)ethyl]biphenyl-2,2'-diolInChI=1/C28H20Cl6O4/c29-19-7-5-15(23(33)27(19)37)3-1-13-9-17(25(35)21(31)11-13)18-10-14(12-22(32)26(18)36)2-4-16-6-8-20(30)28(38)24(16)34/h5-12,35-38H,1-4H[1,1'-biphenyl]-2,2'-diol, 3,3'-dichloro-5,5'-bis[2-(2,4-dichloro-3-hydroxyphenyl)ethyl]-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012031
Tcmid
9477
Pub Chem
637302
Tcmbank
TCMBANKIN001585
Etcm Ingredient
6,6',10,10',12,12'-Hexachloroisoperrottetin A
Itcmdb Generated
ITX-INGREDIENT-3BFE319B7593

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H20Cl6O4/c29-19-7-5-15(23(33)27(19)37)3-1-13-9-17(25(35)21(31)11-13)18-10-14(12-22(32)26(18)36)2-4-16-6-8-20(30)28(38)24(16)34/h5-12,35-38H,1-4H2
Mol Wt
633.1820000000002
Smiles
C1=CC(=C(C(=C1CCC2=CC(=C(C(=C2)Cl)O)C3=C(C(=CC(=C3)CCC4=C(C(=C(C=C4)Cl)O)Cl)Cl)O)Cl)O)Cl
Mol Log P
9.666799999999993
In Ch Ikey
TXXVDUPOVDOCGE-UHFFFAOYSA-N
Num Hdonors
4
Drug Likeness
0.164
Num Hacceptors
4
Isomeric Smiles
C1=CC(=C(C(=C1CCC2=CC(=C(C(=C2)Cl)O)C3=C(C(=CC(=C3)CCC4=C(C(=C(C=C4)Cl)O)Cl)Cl)O)Cl)O)Cl
Canonical Smiles
C1=CC(=C(C(=C1CCC2=CC(=C(C(=C2)Cl)O)C3=C(C(=CC(=C3)CCC4=C(C(=C(C=C4)Cl)O)Cl)Cl)O)Cl)O)Cl
Herb Alias Names
6,6',10,10',12,12'-Hexachloroisoperrottetin A3,3'-Dichloro-5,5'-bis[2-(2,4-dichloro-3-hydroxy-phenyl)-ethyl]-biphenyl-2,2'-diol3,3'-dichloro-5,5'-bis[2-(2,4-dichloro-3-hydroxyphenyl)ethyl]biphenyl-2,2'-diol[1,1'-biphenyl]-2,2'-diol, 3,3'-dichloro-5,5'-bis[2-(2,4-dichloro-3-hydroxyphenyl)ethyl]-InChI=1/C28H20Cl6O4/c29-19-7-5-15(23(33)27(19)37)3-1-13-9-17(25(35)21(31)11-13)18-10-14(12-22(32)26(18)36)2-4-16-6-8-20(30)28(38)24(16)34/h5-12,35-38H,1-4H
Molecular Weight
629.950
Molecular Weight
633.2 g/mol
Molecular Formula
C28H20Cl6O4
Molecular Formula
C28H20Cl6O4
Molecular Formula
C28H20Cl6O4
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.942
Quantitative Estimate Of Drug Likeness（Qed）
0.164