Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32360
- Core Entity Id
- 39160
- Source Entity Count
- 1
- Preferred Name
- Salannin
- Name En
- Pubchem Id
- 118701505
- Smiles Canonical
- CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C(C4(C3OC5C4=C(C(C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C
- Molecular Formula
- C34H44O9
- Molecular Weight
- 596.7170
- Inchikey
- CJHBVBNPNXOWBA-REXVOHEDSA-N
- Inchi
- InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9+/t21-,22-,23-,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1
- Isomeric Smiles
- C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C
- Cas Id
- 992-20-1
- Ob Score
- 7.5048
- Mol Logp
- 5.2910
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Salannin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Salannin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Salannin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Salannin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
salannin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
992-20-1
Role
alias
Source
HERB_v2
Preferred
No
Name
992-20-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azadriactin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azadriactin
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67309
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67309
Role
alias
Source
HERB_v2
Preferred
No
Name
Caswell No. 594A
Role
alias
Source
HERB_v2
Preferred
No
Name
Caswell No. 594A
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID6058500
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID6058500
Role
alias
Source
itcmdb_public
Preferred
No
Name
EPA Pesticide Chemical Code 121701
Role
alias
Source
HERB_v2
Preferred
No
Name
EPA Pesticide Chemical Code 121701
Role
alias
Source
itcmdb_public
Preferred
No
Name
Margosan-O
Role
alias
Source
itcmdb_public
Preferred
No
Name
Margosan-O
Role
alias
Source
HERB_v2
Preferred
No
Name
SALANNIN(P)
Role
alias
Source
HERB_v2
Preferred
No
Name
SALANNIN(P)
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
992-20-1AzadriactinCHEBI:67309Caswell No. 594ADTXSID6058500EPA Pesticide Chemical Code 121701Margosan-OSALANNIN(P)[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Cas
992-20-1
Herb
HBIN042837
Tcmid
19162
Tcmsp
MOL010663
Sym Map
SMIT11672
Pub Chem
1187015051231519613167605814616033115473167344822725281310545872496437066
Tcmbank
TCMBANKIN033894
Etcm Ingredient
Salannin
Itcmdb Generated
ITX-INGREDIENT-6D50B5C80544
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9+/t21-,22-,23-,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1
Mol Wt
596.7170000000003
Cas Id
992-20-1
Smiles
CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C(C4(C3OC5C4=C(C(C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C
Mol Log P
5.291000000000006
Version
v1,v2
In Ch Ikey
CJHBVBNPNXOWBA-REXVOHEDSA-N
Ob Score
7.5048327.5048324367.505
Suppress
0
Num Hdonors
0
Drug Likeness
0.187
Num Hacceptors
9
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C
Molecule Weight
596.78
Canonical Smiles
CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C(C4(C3OC5C4=C(C(C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C
Herb Alias Names
992-20-1AzadriactinMargosan-OCaswell No. 594ASALANNIN(P)EPA Pesticide Chemical Code 121701[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoateDTXSID6058500CHEBI:67309
Molecular Weight
596.300
Molecular Weight
596.71
Molecular Formula
C34H44O9
Molecular Formula
C34H44O9
Molecular Formula
C34H44O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.994
Quantitative Estimate Of Drug Likeness（Qed）
0.187