Relationship Network
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Herb: 12Ingredient: 1Target: 3Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7322
- Core Entity Id
- 11320
- Source Entity Count
- 1
- Preferred Name
- 6,6'-dimethoxygossypol
- Name En
- Pubchem Id
- 375713
- Smiles Canonical
- CC1=CC2=C(C(=C(C(=C2C(C)C)OC)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)OC)C(C)C)O)O
- Molecular Formula
- C32H34O8
- Molecular Weight
- 546.6160
- Inchikey
- OUHOXIPLBJIWEG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C32H34O8/c1-13(2)21-17-9-15(5)23(29(37)25(17)19(11-33)27(35)31(21)39-7)24-16(6)10-18-22(14(3)4)32(40-8)28(36)20(12-34)26(18)30(24)38/h9-14,35-38H,1-8H3
- Isomeric Smiles
- CC1=CC2=C(C(=C(C(=C2C(C)C)OC)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)OC)C(C)C)O)O
- Cas Id
- Ob Score
- 8.9340
- Mol Logp
- 6.9882
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6,6'-Dimethoxygossypol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6,6'-Dimethoxygossypol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6,6'-Dimethoxygossypol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6,6'-Dimethoxygossypol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6,6'-dimethoxygossypol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6,6'-dimethoxygossypol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
棉花根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MIAN HUA GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Levant Cotton Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-6,6'-Dimethoxygossypol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-6,6'-Dimethoxygossypol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(1,7-dihydroxy-5-isopropyl-6,8-dimethoxy-3-methyl-2-naphthyl)-5-isopropyl-6,8-dimethoxy-3-methylnaphthalene-1,7-diol
Role
alias
Source
TCMBank
Preferred
No
Name
2-(1,7-dihydroxy-6,8-dimethoxy-3-methyl-5-propan-2-yl-naphthalen-2-yl)-6,8-dimethoxy-3-methyl-5-propan-2-yl-naphthalene-1,7-diol
Role
alias
Source
TCMBank
Preferred
No
Name
2-(1,7-dihydroxy-6,8-dimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-6,8-dimethoxy-3-methyl-5-propan-2-ylnaphthalene-1,7-diol
Role
alias
Source
SymMap_v2
Preferred
No
Name
6,6'-METHOXYGOSSYPOL
Role
alias
Source
HERB_v2
Preferred
No
Name
6,6'-METHOXYGOSSYPOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,6'-dimethoxygossypol
Role
alias
Source
TCMBank
Preferred
No
Name
6,6a(2)-Dimethoxygossypol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,6a(2)-Dimethoxygossypol
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(8-formyl-1,7-dihydroxy-5-isopropyl-6-methoxy-3-methyl-2-naphthyl)-2,8-dihydroxy-4-isopropyl-3-methoxy-6-methyl-naphthalene-1-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(8-formyl-1,7-dihydroxy-5-isopropyl-6-methoxy-3-methyl-2-naphthyl)-2,8-dihydroxy-4-isopropyl-3-methoxy-6-methyl-naphthalene-1-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSUT1
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSUT1
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50010446
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50010446
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL112743
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL112743
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601314424
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601314424
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC655651
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC655651
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2622265
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2622265
Role
alias
Source
itcmdb_public
Preferred
No
Name
gossypol-6,6'-dimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
gossypol-6,6'-dimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
棉花根MIAN HUA GENLevant Cotton Root(-)-6,6'-Dimethoxygossypol2-(1,7-dihydroxy-5-isopropyl-6,8-dimethoxy-3-methyl-2-naphthyl)-5-isopropyl-6,8-dimethoxy-3-methylnaphthalene-1,7-diol2-(1,7-dihydroxy-6,8-dimethoxy-3-methyl-5-propan-2-yl-naphthalen-2-yl)-6,8-dimethoxy-3-methyl-5-propan-2-yl-naphthalene-1,7-diol2-(1,7-dihydroxy-6,8-dimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-6,8-dimethoxy-3-methyl-5-propan-2-ylnaphthalene-1,7-diol6,6'-METHOXYGOSSYPOL6,6a(2)-Dimethoxygossypol7-(8-formyl-1,7-dihydroxy-5-isopropyl-6-methoxy-3-methyl-2-naphthyl)-2,8-dihydroxy-4-isopropyl-3-methoxy-6-methyl-naphthalene-1-carbaldehydeAC1NSUT1BDBM50010446CHEMBL112743DTXSID601314424NSC655651SCHEMBL2622265gossypol-6,6'-dimethyl ether
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012037
Npass
NPC141574
Tcmid
6231
Tcmsp
MOL008392
Sym Map
SMIT01171
Pub Chem
375713
Tcmbank
TCMBANKIN043920
Etcm Ingredient
6,6'-Dimethoxygossypol
Itcmdb Generated
ITX-INGREDIENT-67FCCBD2D870
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C32H34O8/c1-13(2)21-17-9-15(5)23(29(37)25(17)19(11-33)27(35)31(21)39-7)24-16(6)10-18-22(14(3)4)32(40-8)28(36)20(12-34)26(18)30(24)38/h9-14,35-38H,1-8H3
Mol Wt
546.6160000000004
Mol Log P
6.988240000000009
Version
v1,v2
In Ch Ikey
OUHOXIPLBJIWEG-UHFFFAOYSA-N
Ob Score
8.9348.9344338.934433075
Suppress
0
Tcm Name
棉花根
Tcm Name2
MIAN HUA GEN
Mol2 Path
/TCM_database/2007_3d_all/06232.mol2
Reference
6
Num Hdonors
4
Tcm Name En
Levant Cotton Root
Drug Likeness
0.182
Num Hacceptors
8
Isomeric Smiles
CC1=CC2=C(C(=C(C(=C2C(C)C)OC)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)OC)C(C)C)O)O
Molecule Weight
550.7
Canonical Smiles
CC1=CC2=C(C(=C(C(=C2C(C)C)OC)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)OC)C(C)C)O)O
Herb Alias Names
NSC655651CHEMBL1127437-(8-formyl-1,7-dihydroxy-5-isopropyl-6-methoxy-3-methyl-2-naphthyl)-2,8-dihydroxy-4-isopropyl-3-methoxy-6-methyl-naphthalene-1-carbaldehyde6,6a(2)-Dimethoxygossypol6,6'-METHOXYGOSSYPOLgossypol-6,6'-dimethyl ether(-)-6,6'-DimethoxygossypolSCHEMBL2622265DTXSID601314424BDBM50010446
Molecular Weight
546.230
Molecular Weight
546.6 g/mol
Molecule Formula
C32H34O8
Molecular Formula
C32H34O8
Molecular Formula
C32H34O8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.944
Quantitative Estimate Of Drug Likeness（Qed）
0.182