Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20141
- Core Entity Id
- 25566
- Source Entity Count
- 1
- Preferred Name
- Gigantriocin
- Name En
- Pubchem Id
- 178221
- Smiles Canonical
- CCCCCCCCCCCCCCC(C(CCC(C1CCC(O1)CCCCCCCC2=CC(OC2=O)C)O)O)O
- Molecular Formula
- C35H64O6
- Molecular Weight
- 580.8910
- Inchikey
- PMYIQOSLQPVVAD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-31(36)32(37)24-25-33(38)34-26-23-30(41-34)21-18-15-13-14-17-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCC(C(CCC(C1CCC(O1)CCCCCCCC2=CC(OC2=O)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 8.0905
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 26
- Drug Likeness
- 0.0710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gigantriocin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gigantriocin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gigantriocin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gigantriocin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大哥纳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA GE NA XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Big Goniothalamus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
134955-49-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
134955-49-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2(5H)-Furanone, 5-methyl-3-(7-(tetrahydro-5-(1,4,5-trihydroxynonadecyl)-2-furanyl)heptyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(5H)-Furanone, 5-methyl-3-(7-(tetrahydro-5-(1,4,5-trihydroxynonadecyl)-2-furanyl)heptyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-4-[7-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]heptyl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-4-[7-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]heptyl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methyl-3-{7-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]heptyl}furan-2(5H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methyl-3-{7-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]heptyl}furan-2(5H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80928834
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80928834
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大哥纳香DA GE NA XIANGBig Goniothalamus*134955-49-02(5H)-Furanone, 5-methyl-3-(7-(tetrahydro-5-(1,4,5-trihydroxynonadecyl)-2-furanyl)heptyl)-2-methyl-4-[7-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]heptyl]-2H-furan-5-one5-Methyl-3-{7-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]heptyl}furan-2(5H)-oneDTXSID80928834
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027657HBIN027658
Npass
NPC298695
Tcmid
310248380
Pub Chem
178221
Tcmbank
TCMBANKIN045505TCMBANKIN061050
Etcm Ingredient
Gigantriocin
Itcmdb Generated
ITX-INGREDIENT-6F5E88E3DD97ITX-INGREDIENT-B58F291DC9BB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-31(36)32(37)24-25-33(38)34-26-23-30(41-34)21-18-15-13-14-17-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3
Mol Wt
580.8910000000005
Smiles
CCCCCCCCCCCCCCC(C(CCC(C1CCC(O1)CCCCCCCC2=CC(OC2=O)C)O)O)O
Mol Log P
8.090500000000006
In Ch Ikey
PMYIQOSLQPVVAD-UHFFFAOYSA-N
Tcm Name
大哥纳香
Tcm Name2
DA GE NA XIANG
Mol2 Path
/TCM_database/2007_3d_all/08381.mol2
Reference
420, 1521
Num Hdonors
3
Tcm Name En
Big Goniothalamus*
Drug Likeness
0.071
Num Hacceptors
6
Isomeric Smiles
CCCCCCCCCCCCCCC(C(CCC(C1CCC(O1)CCCCCCCC2=CC(OC2=O)C)O)O)O
Canonical Smiles
CCCCCCCCCCCCCCC(C(CCC(C1CCC(O1)CCCCCCCC2=CC(OC2=O)C)O)O)O
Herb Alias Names
134955-49-02(5H)-Furanone, 5-methyl-3-(7-(tetrahydro-5-(1,4,5-trihydroxynonadecyl)-2-furanyl)heptyl)-2-methyl-4-[7-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]heptyl]-2H-furan-5-one2-methyl-4-(7-(5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl)heptyl)-2H-furan-5-oneDTXSID809288345-Methyl-3-{7-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]heptyl}furan-2(5H)-one
Molecular Weight
580.470
Molecular Weight
580.9 g/mol
Molecular Formula
C35H64O6
Molecular Formula
C35H64O6
Molecular Formula
C35H64O6
Num Rotatable Bonds
26
Fda Maximum Daily Dose (Fdamdd)
0.453
Quantitative Estimate Of Drug Likeness（Qed）
0.082