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
- 36245
- Core Entity Id
- 43479
- Source Entity Count
- 1
- Preferred Name
- Uvarigrandin a
- Name En
- Pubchem Id
- 9986397
- Smiles Canonical
- CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCC(CCC3=CC(OC3=O)C)O)O)O
- Molecular Formula
- C37H66O7
- Molecular Weight
- 622.9280
- Inchikey
- SXPGOPRMCQROGB-WGCJABNLSA-N
- Inchi
- InChI=1S/C37H66O7/c1-3-4-5-6-7-10-13-16-19-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)20-17-14-11-8-9-12-15-18-30(38)22-21-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,36+/m0/s1
- Isomeric Smiles
- CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCC[C@@H](CCC3=C[C@@H](OC3=O)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 7.8579
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 25
- Drug Likeness
- 0.0700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Uvarigrandin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Uvarigrandin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Uvarigrandin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
uvarigrandin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-4-((3S,13R)-3,13-dihydroxy-13-((2R,5R)-5-((2R,5R)-5-((1R)-1-hydroxyundecyl)oxolan-2-yl)oxolan-2-yl)tridecyl)-2-methyl-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-4-[(3S,13R)-3,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:68971
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:68971
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1933125
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1933125
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27137323
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27137323
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-4-((3S,13R)-3,13-dihydroxy-13-((2R,5R)-5-((2R,5R)-5-((1R)-1-hydroxyundecyl)oxolan-2-yl)oxolan-2-yl)tridecyl)-2-methyl-2H-furan-5-one(2S)-4-[(3S,13R)-3,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-oneCHEBI:68971CHEMBL1933125Q27137323
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047669
Npass
NPC159750
Tcmid
22282
Pub Chem
9986397
Tcmbank
TCMBANKIN025077
Etcm Ingredient
Uvarigrandin A
Itcmdb Generated
ITX-INGREDIENT-D665ABEB1F5D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H66O7/c1-3-4-5-6-7-10-13-16-19-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)20-17-14-11-8-9-12-15-18-30(38)22-21-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,36+/m0/s1
Mol Wt
622.9280000000008
Smiles
CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCC(CCC3=CC(OC3=O)C)O)O)O
Mol Log P
7.857900000000006
In Ch Ikey
SXPGOPRMCQROGB-WGCJABNLSA-N
Num Hdonors
3
Drug Likeness
0.07
Num Hacceptors
7
Isomeric Smiles
CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCC[C@@H](CCC3=C[C@@H](OC3=O)C)O)O)O
Canonical Smiles
CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCC(CCC3=CC(OC3=O)C)O)O)O
Herb Alias Names
CHEBI:68971(2S)-4-[(3S,13R)-3,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one(2S)-4-((3S,13R)-3,13-dihydroxy-13-((2R,5R)-5-((2R,5R)-5-((1R)-1-hydroxyundecyl)oxolan-2-yl)oxolan-2-yl)tridecyl)-2-methyl-2H-furan-5-oneCHEMBL1933125Q27137323
Molecular Weight
622.480
Molecular Weight
622.9 g/mol
Molecular Formula
C37H66O7
Molecular Formula
C37H66O7
Molecular Formula
C37H66O7
Num Rotatable Bonds
25
Fda Maximum Daily Dose (Fdamdd)
0.620
Quantitative Estimate Of Drug Likeness（Qed）
0.081