Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20566
- Core Entity Id
- 26042
- Source Entity Count
- 1
- Preferred Name
- Gnemonol a
- Name En
- Pubchem Id
- 101168034
- Smiles Canonical
- C1C(C2=C(C=C(C=C2O)O)C3C(OC4=C3C1=C5C(C(OC5=C4)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C9=C(C=C(C=C9)O)O
- Molecular Formula
- C42H32O10
- Molecular Weight
- 696.7080
- Inchikey
- UEEKKINQMNKIGR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C42H32O10/c43-22-5-1-19(2-6-22)41-36(21-11-25(46)13-26(47)12-21)38-31-17-29(28-10-9-24(45)15-32(28)49)37-30(14-27(48)16-33(37)50)40-39(31)35(18-34(38)51-41)52-42(40)20-3-7-23(44)8-4-20/h1-16,18,29,36,40-50H,17H2
- Isomeric Smiles
- C1C(C2=C(C=C(C=C2O)O)C3C(OC4=C3C1=C5C(C(OC5=C4)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C9=C(C=C(C=C9)O)O
- Cas Id
- Ob Score
- Mol Logp
- 7.5506
- Num H Donors
- 8
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.0920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gnemonol A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gnemonol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gnemonol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gnemonol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
显轴买麻藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAN ZHOU MAI MA TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Spinach Jointfir
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
18-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4,10-bis(4-hydroxyphenyl)-5,9-dioxapentacyclo(9.8.1.02,6.08,20.012,17)icosa-1,6,8(20),12(17),13,15-hexaene-14,16-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
18-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4,10-bis(4-hydroxyphenyl)-5,9-dioxapentacyclo(9.8.1.02,6.08,20.012,17)icosa-1,6,8(20),12(17),13,15-hexaene-14,16-diol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
显轴买麻藤XIAN ZHOU MAI MA TENGSpinach Jointfir18-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4,10-bis(4-hydroxyphenyl)-5,9-dioxapentacyclo(9.8.1.02,6.08,20.012,17)icosa-1,6,8(20),12(17),13,15-hexaene-14,16-diol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028220
Tcmid
8865
Pub Chem
10116803473156136
Tcmbank
TCMBANKIN049994
Etcm Ingredient
Gnemonol A
Itcmdb Generated
ITX-INGREDIENT-5D94316143C1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H32O10/c43-22-5-1-19(2-6-22)41-36(21-11-25(46)13-26(47)12-21)38-31-17-29(28-10-9-24(45)15-32(28)49)37-30(14-27(48)16-33(37)50)40-39(31)35(18-34(38)51-41)52-42(40)20-3-7-23(44)8-4-20/h1-16,18,29,36,40-50H,17H2
Mol Wt
696.7080000000003
Mol Log P
7.550600000000012
In Ch Ikey
UEEKKINQMNKIGR-UHFFFAOYSA-N
Tcm Name
显轴买麻藤
Tcm Name2
XIAN ZHOU MAI MA TENG
Mol2 Path
/TCM_database/2007_3d_all/08866.mol2
Reference
4200
Num Hdonors
8
Tcm Name En
Spinach Jointfir
Drug Likeness
0.092
Num Hacceptors
10
Isomeric Smiles
C1C(C2=C(C=C(C=C2O)O)C3C(OC4=C3C1=C5C(C(OC5=C4)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C9=C(C=C(C=C9)O)O
Canonical Smiles
C1C(C2=C(C=C(C=C2O)O)C3C(OC4=C3C1=C5C(C(OC5=C4)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)C8=CC=C(C=C8)O)C9=C(C=C(C=C9)O)O
Herb Alias Names
18-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4,10-bis(4-hydroxyphenyl)-5,9-dioxapentacyclo(9.8.1.02,6.08,20.012,17)icosa-1,6,8(20),12(17),13,15-hexaene-14,16-diol18-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4,10-bis(4-hydroxyphenyl)-5,9-dioxapentacyclo[9.8.1.02,6.08,20.012,17]icosa-1,6,8(20),12(17),13,15-hexaene-14,16-diol
Molecular Weight
696.200
Molecular Weight
696.7 g/mol
Molecular Formula
C42H32O10
Molecular Formula
C42H32O10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.994
Quantitative Estimate Of Drug Likeness（Qed）
0.092