Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20740
- Core Entity Id
- 26235
- Source Entity Count
- 1
- Preferred Name
- Grifolin
- Name En
- Pubchem Id
- 5372312
- Smiles Canonical
- CC1=CC(=C(C(=C1)O)CC=C(C)CCC=C(C)CCC=C(C)C)O
- Molecular Formula
- C22H32O2
- Molecular Weight
- 328.4960
- Inchikey
- PZHNKNRPGLTZPO-VZRGJMDUSA-N
- Inchi
- InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-21(23)14-19(5)15-22(20)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+
- Isomeric Smiles
- CC1=CC(=C(C(=C1)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 6.3679
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.5440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Grifolin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Grifolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Grifolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Grifolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Grifolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Grifolin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
满山红
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAN SHAN HONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dahurian Rhododendron
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Benzenediol, 5-methyl-2-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, (E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzenediol, 5-methyl-2-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, (E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Farnesyl-5-methylresorcinol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Farnesyl-5-methylresorcinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8,12-trimethyl-5,7,11-tridecatriene-3,4-diol
Role
alias
Source
SymMap_v2
Preferred
No
Name
3,8,12-trimethyl-5,7,11-tridecatriene-3,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
4-01-00-02725 (Beilstein Handbook Reference)
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-01-00-02725 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,11-Tridecatriene-3,4-diol, 3,8,12-trimethyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,7,11-Tridecatriene-3,4-diol, 3,8,12-trimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
5-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6379-55-1
Role
alias
Source
TCMBank
Preferred
No
Name
6379-55-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
6903-07-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
6903-07-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1O5O2I
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1O5O2I
Role
alias
Source
TCMBank
Preferred
No
Name
AMMONIUM, HEXADECYLTRIMETHYL-, PENTACHLOROPHENOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
AMMONIUM, HEXADECYLTRIMETHYL-, PENTACHLOROPHENOL
Role
alias
Source
HERB_v2
Preferred
No
Name
Ammonium, hexadecyltrimethyl-, pentachlorophenoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Ammonium, hexadecyltrimethyl-, pentachlorophenoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1782428
Role
alias
Source
SymMap_v2
Preferred
No
Name
BRN 1782428
Role
alias
Source
TCMBank
Preferred
No
Name
Grifolinterpenoid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Grifolinterpenoid
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecyltrimethylammonium pentachlorophenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecyltrimethylammonium pentachlorophenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
LS-157164
Role
alias
Source
TCMBank
Preferred
No
Name
LS-157164
Role
alias
Source
SymMap_v2
Preferred
No
Name
Resorcinol, 5-methyl-2-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, (E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Resorcinol, 5-methyl-2-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, (E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL328903
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL328903
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
满山红MAN SHAN HONGDahurian Rhododendron(5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol1,3-Benzenediol, 5-methyl-2-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, (E,E)-2-Farnesyl-5-methylresorcinol3,8,12-trimethyl-5,7,11-tridecatriene-3,4-diol4-01-00-02725 (Beilstein Handbook Reference)5,7,11-Tridecatriene-3,4-diol, 3,8,12-trimethyl-5-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol6379-55-16903-07-7AC1O5O2IAMMONIUM, HEXADECYLTRIMETHYL-, PENTACHLOROPHENOLAmmonium, hexadecyltrimethyl-, pentachlorophenoxideBRN 1782428GrifolinterpenoidHexadecyltrimethylammonium pentachlorophenolLS-157164Resorcinol, 5-methyl-2-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, (E,E)-SCHEMBL328903
Cross References
Trusted external identifiers retained for this final record.
Hit
C0785
Herb
HBIN028426
Npass
NPC12640
Tcmid
9009
Sym Map
SMIT15680
Pub Chem
5372312
Tcmbank
TCMBANKIN044601
Etcm Ingredient
Grifolin
Itcmdb Generated
ITX-INGREDIENT-292BF58ADC01
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-21(23)14-19(5)15-22(20)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+
Mol Wt
328.496
Mol Log P
6.367920000000005
Version
v1,v2
In Ch Ikey
PZHNKNRPGLTZPO-VZRGJMDUSA-N
Suppress
0
Tcm Name
满山红
Tcm Name2
MAN SHAN HONG
Mol2 Path
/TCM_database/2007_3d_all/09010.mol2
Reference
4755
Num Hdonors
2
Tcm Name En
Dahurian Rhododendron
Drug Likeness
0.544
Num Hacceptors
2
Isomeric Smiles
CC1=CC(=C(C(=C1)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O
Canonical Smiles
CC1=CC(=C(C(=C1)O)CC=C(C)CCC=C(C)CCC=C(C)C)O
Herb Alias Names
6903-07-75-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diolGrifolinterpenoid2-Farnesyl-5-methylresorcinol1,3-Benzenediol, 5-methyl-2-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, (E,E)-Hexadecyltrimethylammonium pentachlorophenolResorcinol, 5-methyl-2-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, (E,E)-Ammonium, hexadecyltrimethyl-, pentachlorophenoxideAMMONIUM, HEXADECYLTRIMETHYL-, PENTACHLOROPHENOL
Molecular Weight
328.240
Molecular Weight
328.5 g/mol
Molecule Formula
C22H30O2
Molecular Formula
C22H32O2
Molecular Formula
C22H32O2
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.740
Quantitative Estimate Of Drug Likeness（Qed）
0.544