Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 3Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21012
- Core Entity Id
- 26540
- Source Entity Count
- 1
- Preferred Name
- Handelin
- Name En
- Pubchem Id
- 137795517
- Smiles Canonical
- CC1=CCC2C1C3C(C(CC2(C)O)OC(=O)C)C4(CC56C=CC4(C5C7C(CCC6(C)O)C(=C)C(=O)O7)C)C(=O)O3
- Molecular Formula
- C32H40O8
- Molecular Weight
- 552.6640
- Inchikey
- SZQWAXGDCUONOB-QKARTHDOSA-N
- Inchi
- InChI=1S/C32H40O8/c1-15-7-8-19-21(15)24-22(20(38-17(3)33)13-29(19,5)36)32(27(35)40-24)14-31-12-11-28(32,4)25(31)23-18(9-10-30(31,6)37)16(2)26(34)39-23/h7,11-12,18-25,36-37H,2,8-10,13-14H2,1,3-6H3/t18-,19+,20-,21-,22+,23+,24+,25+,28+,29+,30+,31-,32+/m0/s1
- Isomeric Smiles
- CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@H](C[C@@]2(C)O)OC(=O)C)[C@@]4(C[C@@]56C=C[C@@]4([C@@H]5[C@@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3
- Cas Id
- Ob Score
- Mol Logp
- 3.4082
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Handelin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Yejunualactone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Handelin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Handelin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Handelin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Handelin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Handelin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Yejunualactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Yejunualactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Yejunualactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
yejunualactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
野菊花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YE JU HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Wild Chrysanthemum Flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1'R,2'R,3S,3aR,4S,5'S,6R,6aR,9'R,9aR,9bR,10'R,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7'-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-8'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0(1),(1)?.0?,?]pentadecan]-14'-en-4-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1'R,2'R,3S,3aR,4S,5'S,6R,6aR,9'R,9aR,9bR,10'R,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7'-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-8'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0(1),(1)?.0?,?]pentadecan]-14'-en-4-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
62687-22-3
Role
alias
Source
HERB_v2
Preferred
No
Name
62687-22-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34991
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34991
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1MJ45U
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MJ45U
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS040760155
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760155
Role
alias
Source
HERB_v2
Preferred
No
Name
C17613
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17613
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:189103
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:189103
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3264099
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3264099
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0018588
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0018588
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-53832
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-53832
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2083
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2083
Role
alias
Source
itcmdb_public
Preferred
No
Name
Handelin
Role
alias
Source
HERB_v2
Preferred
No
Name
Handelin
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-30101
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-30101
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro(azuleno(4,5-b)furan-3(2H),10'-(4H-6a,9)ethanoazuleno(4,5-b)furan)-2,2'(3'H)-dione, 4-(acetyloxy)-3a,3'a,4,5,5',6,6',6a,7,9',9a,9'a,9b,9'b-tetradecahydro-6,6'-dihydroxy-6,6',9,9'-tetramethyl-3'-methylene-, (3'aS-(3'aalpha,6'alpha,6'aa lpha,9'alpha,9'aalpha,9'bbeta,10'S*(3aS*,4R*,6S*,6aS*,9aS*,9bS*)))-
Role
alias
Source
TCMBank
Preferred
No
Name
Spiro(azuleno(4,5-b)furan-3(2H),10'-(4H-6a,9)ethanoazuleno(4,5-b)furan)-2,2'(3'H)-dione, 4-(acetyloxy)-3a,3'a,4,5,5',6,6',6a,7,9',9a,9'a,9b,9'b-tetradecahydro-6,6'-dihydroxy-6,6',9,9'-tetramethyl-3'-methylene-, (3'aS-(3'aalpha,6'alpha,6'aa lpha,9'alpha,9'aalpha,9'bbeta,10'S*(3aS*,4R*,6S*,6aS*,9aS*,9bS*)))-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Yejuhua lactone
Role
alias
Source
TCMBank
Preferred
No
Name
Yejuhua lactone
Role
alias
Source
SymMap_v2
Preferred
No
Name
[(1'R,2'R,3R,3aR,4S,5'S,6R,6aR,9'S,9aR,9bR,10'S,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1'R,2'R,3R,3aR,4S,5'S,6R,6aR,9'S,9aR,9bR,10'S,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1'R,2'R,3R,3aR,4S,5'S,6R,6aR,9'S,9aR,9bR,10'S,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]uran-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1'R,2'R,3R,3aR,4S,5'S,6R,6aR,9'S,9aR,9bR,10'S,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]uran-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
ye ju-Hua
Role
alias
Source
SymMap_v2
Preferred
No
Name
ye ju-Hua
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Yejunualactone野菊花YE JU HUAIndian Wild Chrysanthemum Flower(1'R,2'R,3S,3aR,4S,5'S,6R,6aR,9'R,9aR,9bR,10'R,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7'-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-8'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.0(1),(1)?.0?,?]pentadecan]-14'-en-4-yl acetate62687-22-3AC-34991AC1MJ45UAKOS040760155C17613CHEBI:189103CHEMBL3264099CS-0018588DA-53832HY-N2083MS-30101Spiro(azuleno(4,5-b)furan-3(2H),10'-(4H-6a,9)ethanoazuleno(4,5-b)furan)-2,2'(3'H)-dione, 4-(acetyloxy)-3a,3'a,4,5,5',6,6',6a,7,9',9a,9'a,9b,9'b-tetradecahydro-6,6'-dihydroxy-6,6',9,9'-tetramethyl-3'-methylene-, (3'aS-(3'aalpha,6'alpha,6'aa lpha,9'alpha,9'aalpha,9'bbeta,10'S*(3aS*,4R*,6S*,6aS*,9aS*,9bS*)))-Yejuhua lactone[(1'R,2'R,3R,3aR,4S,5'S,6R,6aR,9'S,9aR,9bR,10'S,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate[(1'R,2'R,3R,3aR,4S,5'S,6R,6aR,9'S,9aR,9bR,10'S,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]uran-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetateye ju-Hua
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028781HBIN048597
Npass
NPC471884
Tcmid
244869217
Sym Map
SMIT02159SMIT15702
Tcm Id
73
Pub Chem
1377955171461593673108351714489319047415398221874
Tcmbank
TCMBANKIN005472TCMBANKIN041442
Etcm Ingredient
Handelin
Itcmdb Generated
ITX-INGREDIENT-097E43E032A5
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C32H40O8/c1-15-7-8-19-21(15)24-22(20(38-17(3)33)13-29(19,5)36)32(27(35)40-24)14-31-12-11-28(32,4)25(31)23-18(9-10-30(31,6)37)16(2)26(34)39-23/h7,11-12,18-25,36-37H,2,8-10,13-14H2,1,3-6H3/t18-,19+,20-,21-,22+,23+,24+,25+,28+,29+,30+,31-,32+/m0/s1InChI=1S/C32H40O8/c1-15-7-8-19-21(15)24-22(20(38-17(3)33)13-29(19,5)36)32(27(35)40-24)14-31-12-11-28(32,4)25(31)23-18(9-10-30(31,6)37)16(2)26(34)39-23/h7,11-12,18-25,36-37H,2,8-10,13-14H2,1,3-6H3/t18-,19+,20-,21-,22+,23-,24+,25-,28+,29+,30+,31-,32-/m0/s1
Mol Wt
552.6640000000004
Smiles
CC1=CCC2C1C3C(C(CC2(C)O)OC(=O)C)C4(CC56C=CC4(C5C7C(CCC6(C)O)C(=C)C(=O)O7)C)C(=O)O3
Mol Log P
3.408200000000002
Version
v1,v2
In Ch Ikey
SZQWAXGDCUONOB-QKARTHDOSA-NSZQWAXGDCUONOB-RJRCOPBWSA-N
Suppress
0
Tcm Name
野菊花
Tcm Name2
YE JU HUA
Mol2 Path
/TCM_database/2007_3d_all/09218.mol2
Reference
660
Num Hdonors
2
Tcm Name En
Indian Wild Chrysanthemum Flower
Drug Likeness
0.22
Num Hacceptors
8
Isomeric Smiles
CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@H](C[C@@]2(C)O)OC(=O)C)[C@@]4(C[C@@]56C=C[C@@]4([C@@H]5[C@@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@H](C[C@@]2(C)O)OC(=O)C)[C@]4(C[C@@]56C=C[C@@]4([C@H]5[C@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3
Canonical Smiles
CC1=CCC2C1C3C(C(CC2(C)O)OC(=O)C)C4(CC56C=CC4(C5C7C(CCC6(C)O)C(=C)C(=O)O7)C)C(=O)O3
Herb Alias Names
62687-22-3[(1'R,2'R,3R,3aR,4S,5'S,6R,6aR,9'S,9aR,9bR,10'S,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetateCHEMBL3264099CHEBI:189103AC-34991DA-53832[(1'R,2'R,3R,3aR,4S,5'S,6R,6aR,9'S,9aR,9bR,10'S,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]uran-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate
Molecular Weight
610.280
Molecular Weight
552.7 g/mol
Molecule Formula
C34H42O10
Molecular Formula
C34H42O10
Molecular Formula
C32H40O8
Molecular Formula
C32H40O8
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.198
Quantitative Estimate Of Drug Likeness（Qed）
0.207