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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16186
- Core Entity Id
- 21160
- Source Entity Count
- 1
- Preferred Name
- Daphnetoxin
- Name En
- Pubchem Id
- 119454
- Smiles Canonical
- CC1CC2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C
- Molecular Formula
- C27H30O8
- Molecular Weight
- 482.5290
- Inchikey
- LGEROVMQYFTBDI-FFIGBMOQSA-N
- Inchi
- InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C
- Cas Id
- Ob Score
- Mol Logp
- 1.3329
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Daphnetoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Daphnetoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Daphnetoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
daphnetoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-3abeta,3bbeta,3cbeta,4a,5,5a,8aalpha,9,10,10a-decahydro-5beta,5abeta-dihydroxy-4abeta-hydroxymethyl-7,9alpha-dimethyl-10abeta-(1-methylethenyl)-2-phenyl-6H-2,8balpha-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-3abeta,3bbeta,3cbeta,4a,5,5a,8aalpha,9,10,10a-decahydro-5beta,5abeta-dihydroxy-4abeta-hydroxymethyl-7,9alpha-dimethyl-10abeta-(1-methylethenyl)-2-phenyl-6H-2,8balpha-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-5,5a-dihydroxy-4a-(hydroxymethyl)-10a-isopropenyl-7,9-dimethyl-2-phenyl-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-5,5a-dihydroxy-4a-(hydroxymethyl)-10a-isopropenyl-7,9-dimethyl-2-phenyl-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
28164-88-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
28164-88-7
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-2,8b-Epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-phenyl-, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,9R,10aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-2,8b-Epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-phenyl-, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,9R,10aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4321
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4321
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2023369
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2023369
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00093852
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00093852
Role
alias
Source
HERB_v2
Preferred
No
Name
Orthobenzoic acid, cyclic 7,8,10a-ester with 5,6-epoxy-4,5,6,6a,7,8,9,10,10a,10b-decahydro-3a,4,7,8,10a-pentahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10-dimethylbenz(e)azulen-3(3ah)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Orthobenzoic acid, cyclic 7,8,10a-ester with 5,6-epoxy-4,5,6,6a,7,8,9,10,10a,10b-decahydro-3a,4,7,8,10a-pentahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10-dimethylbenz(e)azulen-3(3ah)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106336
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106336
Role
alias
Source
itcmdb_public
Preferred
No
Name
欧亚瑞香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
OU YA RUI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mezereon
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-3abeta,3bbeta,3cbeta,4a,5,5a,8aalpha,9,10,10a-decahydro-5beta,5abeta-dihydroxy-4abeta-hydroxymethyl-7,9alpha-dimethyl-10abeta-(1-methylethenyl)-2-phenyl-6H-2,8balpha-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-5,5a-dihydroxy-4a-(hydroxymethyl)-10a-isopropenyl-7,9-dimethyl-2-phenyl-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one28164-88-76H-2,8b-Epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-phenyl-, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,9R,10aR)-CHEBI:4321CHEMBL2023369NS00093852Orthobenzoic acid, cyclic 7,8,10a-ester with 5,6-epoxy-4,5,6,6a,7,8,9,10,10a,10b-decahydro-3a,4,7,8,10a-pentahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10-dimethylbenz(e)azulen-3(3ah)-oneQ27106336欧亚瑞香OU YA RUI XIANGMezereon
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022682
Npass
NPC146310
Tcmid
4648
Tcm Id
5162
Pub Chem
119454
Tcmbank
TCMBANKIN016511TCMBANKIN052676
Etcm Ingredient
Daphnetoxin
Itcmdb Generated
ITX-INGREDIENT-33F943646D35ITX-INGREDIENT-1B17EA9D98BF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1
Mol Wt
482.5290000000002
Smiles
CC1CC2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C
Mol Log P
1.3329
In Ch Ikey
LGEROVMQYFTBDI-FFIGBMOQSA-N
Tcm Name
欧亚瑞香
Tcm Name2
OU YA RUI XIANG
Mol2 Path
/TCM_database/2003_3d_all/1912.mol2
Reference
658
Num Hdonors
3
Tcm Name En
Mezereon
Drug Likeness
0.436
Num Hacceptors
8
Isomeric Smiles
C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C
Canonical Smiles
CC1CC2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C
Herb Alias Names
CHEBI:432128164-88-7(2S)-3abeta,3bbeta,3cbeta,4a,5,5a,8aalpha,9,10,10a-decahydro-5beta,5abeta-dihydroxy-4abeta-hydroxymethyl-7,9alpha-dimethyl-10abeta-(1-methylethenyl)-2-phenyl-6H-2,8balpha-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10aR)-5,5a-dihydroxy-4a-(hydroxymethyl)-10a-isopropenyl-7,9-dimethyl-2-phenyl-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-oneOrthobenzoic acid, cyclic 7,8,10a-ester with 5,6-epoxy-4,5,6,6a,7,8,9,10,10a,10b-decahydro-3a,4,7,8,10a-pentahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10-dimethylbenz(e)azulen-3(3ah)-oneCHEMBL20233696H-2,8b-Epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-phenyl-, (2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,9R,10aR)-NS00093852Q27106336
Molecular Weight
482.190
Molecular Weight
482.5 g/mol
Molecular Formula
C27H30O8
Molecular Formula
C27H30O8
Molecular Formula
C27H30O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.963
Quantitative Estimate Of Drug Likeness（Qed）
0.436