Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16318
- Core Entity Id
- 21308
- Source Entity Count
- 1
- Preferred Name
- Deacetylnomilin
- Name En
- Pubchem Id
- 13857953
- Smiles Canonical
- CC1(C2CC(=O)C3(C(C2(C(CC(=O)O1)O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C
- Molecular Formula
- C26H32O8
- Molecular Weight
- 472.5340
- Inchikey
- HWAJASVMTDEFJN-NEFLTLJKSA-N
- Inchi
- InChI=1S/C26H32O8/c1-22(2)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)33-22)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)34-20/h7,9,12,14-16,19-20,27H,6,8,10-11H2,1-5H3/t14-,15+,16+,19+,20-,23+,24-,25+,26-/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)C(OC(=O)C[C@@H]4O)(C)C)C
- Cas Id
- 3264-90-2
- Ob Score
- 20.2698
- Mol Logp
- 3.1194
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deacetylnomilin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Deacetylnomilin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deacetylnomilin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
deacetyl nomilin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
deacetylnomilin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,4S,7S,8S,11R,12R,13S,18R)-7-(furan-3-yl)-13-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,4S,7S,8S,11R,12R,13S,18R)-7-(furan-3-yl)-13-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3264-90-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
3264-90-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4750577
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4750577
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0890617
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0890617
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001317020
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001317020
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12023
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12023
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isolimonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isolimonin
Role
alias
Source
HERB_v2
Preferred
No
Name
deacetyl nomilin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
deacetyl nomilin(1R,2R,4S,7S,8S,11R,12R,13S,18R)-7-(furan-3-yl)-13-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione3264-90-2CHEMBL4750577CS-0890617DTXSID001317020HY-N12023Isolimonin
Cross References
Trusted external identifiers retained for this final record.
Cas
3264-90-2
Herb
HBIN022859
Tcmid
4756
Tcmsp
MOL013330
Sym Map
SMIT13994
Tcm Id
5132
Pub Chem
1385795313908218090472146
Tcmbank
TCMBANKIN000857
Etcm Ingredient
deacetyl nomilin
Itcmdb Generated
ITX-INGREDIENT-9B25C4EA9EA6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C26H32O8/c1-22(2)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)33-22)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)34-20/h7,9,12,14-16,19-20,27H,6,8,10-11H2,1-5H3/t14-,15+,16+,19+,20-,23+,24-,25+,26-/m1/s1
Mol Wt
472.5340000000003
Cas Id
3264-90-2
Smiles
CC1(C2CC(=O)C3(C(C2(C(CC(=O)O1)O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C
Mol Log P
3.119400000000002
Version
v1,v2
In Ch Ikey
HWAJASVMTDEFJN-NEFLTLJKSA-N
Ob Score
20.26982520.2698250420.27
Suppress
0
Num Hdonors
1
Drug Likeness
0.49
Num Hacceptors
8
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)C(OC(=O)C[C@@H]4O)(C)C)C
Molecule Weight
472.58
Canonical Smiles
CC1(C2CC(=O)C3(C(C2(C(CC(=O)O1)O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C
Herb Alias Names
3264-90-2IsolimoninCHEMBL4750577DTXSID001317020HY-N12023CS-0890617(1R,2R,4S,7S,8S,11R,12R,13S,18R)-7-(furan-3-yl)-13-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
Molecular Weight
472.210
Molecular Weight
472.53
Molecular Formula
C26H32O8
Molecular Formula
C26H32O8
Molecular Formula
C26H32O8
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.829
Quantitative Estimate Of Drug Likeness（Qed）
0.490