IngredientID 7319

89079-38-9

C42H26O21

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7319
Core Entity Id: 11317
Source Entity Count: 1
Preferred Name: 89079-38-9
Name En
Pubchem Id: 16132364
Smiles Canonical: C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C(=C4O3)C5=C6C(=C(C=C5O)O)OC7=C(O6)C(=CC(=C7OC8=CC(=CC(=C8)O)O)OC9=C(C=C(C=C9O)O)O)O)O)O)O)O)O
Molecular Formula: C42H26O21
Molecular Weight: 866.6490
Inchikey: YHMKGQNHXHEHMW-UHFFFAOYSA-N
Inchi: InChI=1S/C42H26O21/c43-13-1-14(44)4-18(3-13)57-35-26(54)11-27(55)36-41(35)62-33-24(52)9-20(48)30(39(33)60-36)31-21(49)10-25(53)34-40(31)61-37-28(56)12-29(59-32-22(50)7-17(47)8-23(32)51)38(42(37)63-34)58-19-5-15(45)2-16(46)6-19/h1-12,43-56H
Isomeric Smiles: C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C(=C4O3)C5=C6C(=C(C=C5O)O)OC7=C(O6)C(=CC(=C7OC8=CC(=CC(=C8)O)O)OC9=C(C=C(C=C9O)O)O)O)O)O)O)O)O
Cas Id: 89079-38-9
Ob Score: 21.2809
Mol Logp: 8.4049
Num H Donors: 14
Num H Acceptors: 21
Num Rotatable Bonds: 7
Drug Likeness: 0.0710
Polar Surface Area: 348.0000
Molecular Volume
Alogp

Names

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

Name

6,6'-bieckol; 2-o-(2,4,6-trihydroxyphenyl)

Role

preferred

Source

TCMBank

Preferred

Yes

Name

6,6'-bieckol; 2-o-(2,4,6-trihydroxyphenyl)

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

6,6'-bieckol; 2-o-(2,4,6-trihydroxyphenyl)

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

89079-38-9

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

89079-38-9

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

89079-38-9

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2-O-(2,4,6-Trihydroxyphenyl)-6,6'-bieckol

Role

alias

Source

HERB_v2

Preferred

Name

2-O-(2,4,6-Trihydroxyphenyl)-6,6'-bieckol

Role

alias

Source

itcmdb_public

Preferred

Name

2-TP-6,6'-bieckol

Role

alias

Source

itcmdb_public

Preferred

Name

2-TP-6,6'-bieckol

Role

alias

Source

HERB_v2

Preferred

Name

4-(3,5-dihydroxyphenoxy)-9-(2,4,7,9-tetrahydroxy-6-(3-hydroxy-5-(2,4,6-trihydroxyphenoxy)phenoxy)dibenzo-p-dioxin-1-yl)dibenzo-p-dioxin-1,3,6,8-tetrol

Role

alias

Source

itcmdb_public

Preferred

Name

4-(3,5-dihydroxyphenoxy)-9-(2,4,7,9-tetrahydroxy-6-(3-hydroxy-5-(2,4,6-trihydroxyphenoxy)phenoxy)dibenzo-p-dioxin-1-yl)dibenzo-p-dioxin-1,3,6,8-tetrol

Role

alias

Source

HERB_v2

Preferred

Name

4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,9-trihydroxy-7-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol

Role

alias

Source

itcmdb_public

Preferred

Name

4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,9-trihydroxy-7-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID50160022

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID50160022

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID00237531

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID00237531

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL18748276

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL18748276

Role

alias

Source

itcmdb_public

Preferred

Name

黑昆布

Role

TCM_name

Source

TCMBank

Preferred

Name

HEI KUN BU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Tangle Thallus

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

6,6'-bieckol; 2-o-(2,4,6-trihydroxyphenyl)2-O-(2,4,6-Trihydroxyphenyl)-6,6'-bieckol2-TP-6,6'-bieckol4-(3,5-dihydroxyphenoxy)-9-(2,4,7,9-tetrahydroxy-6-(3-hydroxy-5-(2,4,6-trihydroxyphenoxy)phenoxy)dibenzo-p-dioxin-1-yl)dibenzo-p-dioxin-1,3,6,8-tetrol4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,9-trihydroxy-7-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrolDTXCID50160022DTXSID00237531SCHEMBL18748276黑昆布HEI KUN BUTangle Thallus

Cross References

Trusted external identifiers retained for this final record.

Cas

89079-38-9

Herb

HBIN012034HBIN013578HBIN006158

Tcmid

21820

Tcmsp

MOL010626

Sym Map

SMIT11643

Tcm Id

7622

Pub Chem

16132364

Tcmbank

TCMBANKIN000702TCMBANKIN058083TCMBANKIN057470

Etcm Ingredient

2-O-(2,4,6-Trihydroxyphenyl)-6,6'-bieckol

Itcmdb Generated

ITX-INGREDIENT-9BAAD93ABB65ITX-INGREDIENT-A3E56B4084D2

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C42H26O21/c43-13-1-14(44)4-18(3-13)57-35-26(54)11-27(55)36-41(35)62-33-24(52)9-20(48)30(39(33)60-36)31-21(49)10-25(53)34-40(31)61-37-28(56)12-29(59-32-22(50)7-17(47)8-23(32)51)38(42(37)63-34)58-19-5-15(45)2-16(46)6-19/h1-12,43-56H

Mol Wt

866.6490000000008

Cas Id

89079-38-9

Smiles

C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C(=C4O3)C5=C6C(=C(C=C5O)O)OC7=C(O6)C(=CC(=C7OC8=CC(=CC(=C8)O)O)OC9=C(C=C(C=C9O)O)O)O)O)O)O)O)O

Mol Log P

8.40489999999998

Version

v1,v2

In Ch Ikey

YHMKGQNHXHEHMW-UHFFFAOYSA-N

Ob Score

21.2809004421.281

Suppress

Tcm Name

黑昆布

Tcm Name2

HEI KUN BU

Mol2 Path

/TCM_database/2003_3d_all/8578.mol2

Reference

1020

Num Hdonors

Tcm Name En

Tangle Thallus

Drug Likeness

0.071

Num Hacceptors

Isomeric Smiles

C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C(=C4O3)C5=C6C(=C(C=C5O)O)OC7=C(O6)C(=CC(=C7OC8=CC(=CC(=C8)O)O)OC9=C(C=C(C=C9O)O)O)O)O)O)O)O)O

Molecule Weight

866.68

Canonical Smiles

C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C(=C4O3)C5=C6C(=C(C=C5O)O)OC7=C(O6)C(=CC(=C7OC8=CC(=CC(=C8)O)O)OC9=C(C=C(C=C9O)O)O)O)O)O)O)O)O

Molecular Weight

866.100

Molecular Weight

866.64

Molecular Formula

C42H26O21

Molecular Formula

C42H26O21

Molecular Formula

C42H26O21

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.999

Quantitative Estimate Of Drug Likeness（Qed）

0.071