Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 13Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22645
- Core Entity Id
- 28356
- Source Entity Count
- 1
- Preferred Name
- Isoguaiacin
- Name En
- Pubchem Id
- 10314441
- Smiles Canonical
- CC1CC2=CC(=C(C=C2C(C1C)C3=CC(=C(C=C3)O)OC)O)OC
- Molecular Formula
- C20H24O4
- Molecular Weight
- 328.4080
- Inchikey
- TZAAYUCUPIYQBR-FKANQGBASA-N
- Inchi
- InChI=1S/C20H24O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-6,8-12,20-22H,7H2,1-4H3/t11-,12-,20-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC2=CC(=C(C=C2[C@H]([C@@H]1C)C3=CC(=C(C=C3)O)OC)O)OC
- Cas Id
- 78341-26-1
- Ob Score
- 48.7840
- Mol Logp
- 4.0752
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoguaiacin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(?)-isoguaiacin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(−)-Isoguaiacin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoguaiacin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoguaiacin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
isoguaiacin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-isoguaiacin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R,7R,8R)-5,6,7,8-Tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-2-naphthalenol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R,7R,8R)-5,6,7,8-Tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-2-naphthalenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R,7R,8R)-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R,7R,8R)-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Naphthalenol, 5,6,7,8-tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-, (6R-(6alpha,7alpha,8beta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Naphthalenol, 5,6,7,8-tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-, (6R-(6alpha,7alpha,8beta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
78341-26-1
Role
alias
Source
HERB_v2
Preferred
No
Name
78341-26-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:68174
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:68174
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL482239
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL482239
Role
alias
Source
itcmdb_public
Preferred
No
Name
F803X9JE3W
Role
alias
Source
itcmdb_public
Preferred
No
Name
F803X9JE3W
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-F803X9JE3W
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-F803X9JE3W
Role
alias
Source
itcmdb_public
Preferred
No
Name
isoguaiacin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Guaiacin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-guaiacin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
红楠皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG NAN PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red Nanmu Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6R,7S,8S)-5,6,7,8-Tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-2-naphthalenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R,7S,8S)-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
36531-08-5
Role
alias
Source
HERB_v2
Preferred
No
Name
88547-66-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:68173
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guaiacin
Role
alias
Source
HERB_v2
Preferred
No
Name
O8S88V2539
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-O8S88V2539
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(?)-isoguaiacin(−)-Isoguaiacin(-)-isoguaiacin(6R,7R,8R)-5,6,7,8-Tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-2-naphthalenol(6R,7R,8R)-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol2-Naphthalenol, 5,6,7,8-tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-, (6R-(6alpha,7alpha,8beta))-78341-26-1CHEBI:68174CHEMBL482239F803X9JE3WUNII-F803X9JE3W(+)-Guaiacin红楠皮HONG NAN PIRed Nanmu Bark(6R,7S,8S)-5,6,7,8-Tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-2-naphthalenol(6R,7S,8S)-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol36531-08-588547-66-4CHEBI:68173GuaiacinO8S88V2539UNII-O8S88V2539
Cross References
Trusted external identifiers retained for this final record.
Cas
78341-26-1
Herb
HBIN030784HBIN030785HBIN028463
Npass
NPC257507NPC266705NPC29008
Tcmid
114449019
Tcmsp
MOL009243
Sym Map
SMIT10403
Tcm Id
20931
Pub Chem
1031444111724027
Tcmbank
TCMBANKIN027423TCMBANKIN060420TCMBANKIN029864
Etcm Ingredient
(-)-Isoguaiacinisoguaiacin(+)-Guaiacin
Itcmdb Generated
ITX-INGREDIENT-1BE141537BA9ITX-INGREDIENT-37A8C1158022ITX-INGREDIENT-D6B21053041AITX-INGREDIENT-08A3D19275F8ITX-INGREDIENT-30AA7738374E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H24O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-6,8-12,20-22H,7H2,1-4H3/t11-,12-,20-/m1/s1
Mol Wt
328.4080000000001
Cas Id
78341-26-1
Smiles
CC1CC2=CC(=C(C=C2C(C1C)C3=CC(=C(C=C3)O)OC)O)OC
Mol Log P
4.075200000000003
Version
v1,v2
In Ch Ikey
TZAAYUCUPIYQBR-FKANQGBASA-N
Ob Score
48.78448.78429148.78429127
Suppress
0
Tcm Name
红楠皮
Tcm Name2
HONG NAN PI
Mol2 Path
/TCM_database/2007_3d_all/11447.mol2
Reference
4927
Num Hdonors
2
Tcm Name En
Red Nanmu Bark
Drug Likeness
0.891
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1CC2=CC(=C(C=C2[C@H]([C@@H]1C)C3=CC(=C(C=C3)O)OC)O)OC
Molecule Weight
328.44
Canonical Smiles
CC1CC2=CC(=C(C=C2C(C1C)C3=CC(=C(C=C3)O)OC)O)OC
Herb Alias Names
78341-26-1(-)-isoguaiacinF803X9JE3WUNII-F803X9JE3WCHEBI:68174(6R,7R,8R)-5,6,7,8-Tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-2-naphthalenol(6R,7R,8R)-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol2-Naphthalenol, 5,6,7,8-tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-, (6R-(6alpha,7alpha,8beta))-CHEMBL482239
Molecular Weight
328.170
Molecular Weight
328.4
Molecular Formula
C20H24O4
Molecular Formula
C20H24O4
Molecular Formula
C20H24O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.919
Quantitative Estimate Of Drug Likeness（Qed）
0.891