Relationship Network
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37020
- Core Entity Id
- 44351
- Source Entity Count
- 1
- Preferred Name
- Yuanhuafin
- Name En
- Pubchem Id
- 158277
- Smiles Canonical
- CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C
- Molecular Formula
- C29H32O10
- Molecular Weight
- 540.5650
- Inchikey
- YUNIKDZHTDZEHX-RWCOBRMTSA-N
- Inchi
- InChI=1S/C29H32O10/c1-13(2)27-21(35-16(5)31)15(4)28-18-11-14(3)20(32)26(18,34)24(33)25(12-30)22(36-25)19(28)23(27)37-29(38-27,39-28)17-9-7-6-8-10-17/h6-11,15,18-19,21-24,30,33-34H,1,12H2,2-5H3/t15-,18?,19+,21-,22+,23-,24-,25+,26-,27+,28+,29-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1(C5C=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)OC(=O)C
- Cas Id
- 82870-43-7
- Ob Score
- 14.7920
- Mol Logp
- 0.8745
- Num H Donors
- 3
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2860
- Polar Surface Area
- 144.0000
- Molecular Volume
- 352.0000
- Alogp
- 1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Yuanhuafin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Yuanhuafine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Yuanhuafin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Yuanhuafin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Yuanhuafin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Yuanhuafin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Yuanhuafine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Yuanhuafine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Yuanhuafine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Yuanhuafine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
yuanhuafine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
芫花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lilac Daphne
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-6-oxo-2-phenyl-10a-(prop-1-en-2-yl)-3a,3c,4a,5,5a,6,8a,9,10,10a-decahydro-2H,3bH-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-10-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-6-oxo-2-phenyl-10a-(prop-1-en-2-yl)-3a,3c,4a,5,5a,6,8a,9,10,10a-decahydro-2H,3bH-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-10-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-2,8b-Epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one,10-(acetyloxy)-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,8bR,9R,10R,10aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-2,8b-Epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one,10-(acetyloxy)-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,8bR,9R,10R,10aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-2,8b-Epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one,10-(acetyloxy)-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,8bR,9R,10R,10aS)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
6H-2,8b-Epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one,10-(acetyloxy)-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,8bR,9R,10R,10aS)-
Role
alias
Source
TCMBank
Preferred
No
Name
82870-43-7
Role
alias
Source
TCMBank
Preferred
No
Name
82870-43-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
82870-43-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
82870-43-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L4JNB
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L4JNB
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID301002983
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301002983
Role
alias
Source
HERB_v2
Preferred
No
Name
Yuanhuafin
Role
alias
Source
HERB_v2
Preferred
No
Name
Yuanhuafin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Yuanhuafin
Role
alias
Source
TCMBank
Preferred
No
Name
Yuanhuafin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Yuanhuafine
Role
alias
Source
TCMBank
Preferred
No
Name
Yuanhuafine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Yuanhuafine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Yuanhuafine
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Yuanhuafine芫花YUAN HUALilac Daphne5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-6-oxo-2-phenyl-10a-(prop-1-en-2-yl)-3a,3c,4a,5,5a,6,8a,9,10,10a-decahydro-2H,3bH-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-10-yl acetate6H-2,8b-Epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one,10-(acetyloxy)-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,8bR,9R,10R,10aS)-82870-43-7AC1L4JNBDTXSID301002983[(1R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Cas
82870-43-7
Herb
HBIN048663HBIN048664
Npass
NPC128255NPC181924
Tcmid
2291524716
Tcmsp
MOL005582
Sym Map
SMIT00610SMIT18679
Tcm Id
61
Pub Chem
15827773348814
Tcmbank
TCMBANKIN038093TCMBANKIN048246
Etcm Ingredient
Yuanhuafine
Itcmdb Generated
ITX-INGREDIENT-86C03E67A2A8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
1
In Ch I
InChI=1S/C29H32O10/c1-13(2)27-21(35-16(5)31)15(4)28-18-11-14(3)20(32)26(18,34)24(33)25(12-30)22(36-25)19(28)23(27)37-29(38-27,39-28)17-9-7-6-8-10-17/h6-11,15,18-19,21-24,30,33-34H,1,12H2,2-5H3/t15-,18?,19+,21-,22+,23-,24-,25+,26-,27+,28+,29-/m1/s1
Mol Wt
540.5650000000002
Cas Id
82870-43-7
Smiles
CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C
37 Flag
37
C Count
29
Mol Log P
0.8745000000000005
N Count
0
O Count
10
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
YUNIKDZHTDZEHX-RWCOBRMTSA-N
Ob Score
14.79214.7921056514.792106
Suppress
0
Tcm Name
芫花
Tcm Name2
YUAN HUA
Mol2 Path
/TCM_database/2007_3d_all/22931.mol2/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/芫花/structure/yuanhuafine.mol2
Reference
660
Num Hdonors
3
Tcm Name En
Lilac Daphne
Num H Donors
3
Drug Likeness
0.286
Num Hacceptors
10
Isomeric Smiles
C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1(C5C=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)OC(=O)C
Molecule Weight
540.61
Num H Acceptors
10
Canonical Smiles
CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C
Herb Alias Names
82870-43-7[(1R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetateYuanhuafineDTXSID3010029836H-2,8b-Epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one,10-(acetyloxy)-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,8bR,9R,10R,10aS)-5,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-6-oxo-2-phenyl-10a-(prop-1-en-2-yl)-3a,3c,4a,5,5a,6,8a,9,10,10a-decahydro-2H,3bH-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-10-yl acetate
Molecular Weight
540.200
Molecular Volume
352
Molecular Weight
540.56540.6 g/mol
Molecule Formula
C29H32O10
Molecular Formula
C29H32O10
Molecular Formula
C29H32O10
Molecular Formula
C29H32O10
Num Rotatable Bonds
4
Num Rotatable Bonds
5
Molecular Polar Surface Area
144
Fda Maximum Daily Dose (Fdamdd)
0.966
Quantitative Estimate Of Drug Likeness（Qed）
0.286