Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19895
- Core Entity Id
- 25293
- Source Entity Count
- 1
- Preferred Name
- Gardnerilin b
- Name En
- Pubchem Id
- 10507518
- Smiles Canonical
- C([H])([H])([C@@]([H])(O[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H ])C1=C([H])[C@]([H])(C([H])([H])[H])OC1=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
- Molecular Formula
- C35H66O6
- Molecular Weight
- 582.9070
- Inchikey
- CKDCUELGODZXPM-DSGKDHBSSA-N
- Inchi
- InChI=1S/C35H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-20-25-33(38)34(39)26-21-15-14-17-22-31(36)23-18-16-19-24-32(37)28-30-27-29(2)41-35(30)40/h27,29,31-34,36-39H,3-26,28H2,1-2H3/t29-,31?,32+,33?,34?/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCC(C(CCCCCCC(CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 8.0741
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 29
- Drug Likeness
- 0.0520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gardnerilin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gardnerilin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gardnerilin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gardnerilin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
长叶哥纳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG YE GE NA XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longleaf Goniothalamus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-2-Methyl-4-[(2R)-2,8,15,16-tetrahydroxytriacontyl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-Methyl-4-[(2R)-2,8,15,16-tetrahydroxytriacontyl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
长叶哥纳香CHANG YE GE NA XIANGLongleaf Goniothalamus(2S)-2-Methyl-4-[(2R)-2,8,15,16-tetrahydroxytriacontyl]-2H-furan-5-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027374
Npass
NPC250189
Tcmid
8232
Pub Chem
10507518
Tcmbank
TCMBANKIN041986
Etcm Ingredient
Gardnerilin B
Itcmdb Generated
ITX-INGREDIENT-F512D718D855
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-20-25-33(38)34(39)26-21-15-14-17-22-31(36)23-18-16-19-24-32(37)28-30-27-29(2)41-35(30)40/h27,29,31-34,36-39H,3-26,28H2,1-2H3/t29-,31?,32+,33?,34?/m0/s1
Mol Wt
582.9070000000007
Smiles
C([H])([H])([C@@]([H])(O[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H
])C1=C([H])[C@]([H])(C([H])([H])[H])OC1=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Mol Log P
8.074100000000005
In Ch Ikey
CKDCUELGODZXPM-DSGKDHBSSA-N
Tcm Name
长叶哥纳香
Tcm Name2
CHANG YE GE NA XIANG
Mol2 Path
/TCM_database/2003_3d_all/3255.mol2
Reference
774
Num Hdonors
4
Tcm Name En
Longleaf Goniothalamus
Drug Likeness
0.052
Num Hacceptors
6
Isomeric Smiles
CCCCCCCCCCCCCCC(C(CCCCCCC(CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O
Canonical Smiles
CCCCCCCCCCCCCCC(C(CCCCCCC(CCCCCC(CC1=CC(OC1=O)C)O)O)O)O
Herb Alias Names
(2S)-2-Methyl-4-[(2R)-2,8,15,16-tetrahydroxytriacontyl]-2H-furan-5-one
Molecular Weight
582.490
Molecular Weight
582.9 g/mol
Molecular Formula
C35H66O6
Molecular Formula
C35H66O6
Molecular Formula
C35H66O6
Num Rotatable Bonds
29
Fda Maximum Daily Dose (Fdamdd)
0.411
Quantitative Estimate Of Drug Likeness（Qed）
0.060