Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20595
- Core Entity Id
- 26073
- Source Entity Count
- 1
- Preferred Name
- Gnetulin
- Name En
- Pubchem Id
- 101105761
- Smiles Canonical
- COC1=C(C=CC(=C1)C=C2C(C(C3=C2C=C(C=C3O)O)C4=CC(=C(C=C4)O)OC)C5=CC(=CC(=C5)O)O)O
- Molecular Formula
- C30H26O8
- Molecular Weight
- 514.5300
- Inchikey
- YUGHGAXRXHODHK-QPSGOUHRSA-N
- Inchi
- InChI=1S/C30H26O8/c1-37-26-8-15(3-5-23(26)34)7-21-22-13-20(33)14-25(36)30(22)29(16-4-6-24(35)27(11-16)38-2)28(21)17-9-18(31)12-19(32)10-17/h3-14,28-29,31-36H,1-2H3/b21-7+
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C\2/C(C(C3=C2C=C(C=C3O)O)C4=CC(=C(C=C4)O)OC)C5=CC(=CC(=C5)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.4073
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gnetulin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gnetulin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gnetulin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gnetulin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
小叶买麻藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO YE MAI MA TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Smallleaf Jointfir
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
152340-24-4
Role
alias
Source
HERB_v2
Preferred
No
Name
152340-24-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-53661
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-53661
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7758
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7758
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
小叶买麻藤XIAO YE MAI MA TENGSmallleaf Jointfir152340-24-4DA-53661FS-7758
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028247
Tcmid
8891
Pub Chem
10110576149843576
Tcmbank
TCMBANKIN037857
Etcm Ingredient
Gnetulin
Itcmdb Generated
ITX-INGREDIENT-5D019F120F60
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H26O8/c1-37-26-8-15(3-5-23(26)34)7-21-22-13-20(33)14-25(36)30(22)29(16-4-6-24(35)27(11-16)38-2)28(21)17-9-18(31)12-19(32)10-17/h3-14,28-29,31-36H,1-2H3/b21-7+
Mol Wt
514.5300000000002
Mol Log P
5.407300000000009
In Ch Ikey
YUGHGAXRXHODHK-QPSGOUHRSA-N
Tcm Name
小叶买麻藤
Tcm Name2
XIAO YE MAI MA TENG
Mol2 Path
/TCM_database/2007_3d_all/08892.mol2
Reference
2234, 3550
Num Hdonors
6
Tcm Name En
Smallleaf Jointfir
Drug Likeness
0.208
Num Hacceptors
8
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C\2/C(C(C3=C2C=C(C=C3O)O)C4=CC(=C(C=C4)O)OC)C5=CC(=CC(=C5)O)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C=C2C(C(C3=C2C=C(C=C3O)O)C4=CC(=C(C=C4)O)OC)C5=CC(=CC(=C5)O)O)O
Herb Alias Names
152340-24-4FS-7758DA-53661
Molecular Weight
514.160
Molecular Weight
514.5 g/mol
Molecular Formula
C30H26O8
Molecular Formula
C30H26O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.978
Quantitative Estimate Of Drug Likeness（Qed）
0.208