ITCMDBv1
IngredientID 21134

Heliangin

C20H26O6

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21134
Core Entity Id
26676
Source Entity Count
1
Preferred Name
Heliangin
Name En
Pubchem Id
12310408
Smiles Canonical
CC=C(C)C(=O)OC1CC2(C(O2)CC(C(=CC3C1C(=C)C(=O)O3)C)O)C
Molecular Formula
C20H26O6
Molecular Weight
362.4220
Inchikey
DZTWAOVNNLDWNH-GLKVUGPASA-N
Inchi
InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7-
Isomeric Smiles
C/C=C(\C)/C(=O)OC1CC2(C(O2)CC(/C(=C\C3C1C(=C)C(=O)O3)/C)O)C
Cas Id
Ob Score
Mol Logp
2.2207
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.3510
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Heliangin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Heliangin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Heliangin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Heliangin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heliangine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Heliangine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Heliangine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
heliangine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
秤杆升麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHENG GAN SHENG MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lindley Eupatorium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-2-Methyl-2-butenoic acid [(1aR,3S,4Z,5aR,8aR,9R,10aR)-1a,2,3,5a,7,8,8a,9,10,10a-decahydro-3-hydr
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-Methyl-2-butenoic acid [(1aR,3S,4Z,5aR,8aR,9R,10aR)-1a,2,3,5a,7,8,8a,9,10,10a-decahydro-3-hydr
Role
alias
Source
itcmdb_public
Preferred
No
Name
13323-48-3
Role
alias
Source
HERB_v2
Preferred
No
Name
13323-48-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
73522-63-1
Role
alias
Source
HERB_v2
Preferred
No
Name
73522-63-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heliangin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heliangin
Role
alias
Source
HERB_v2
Preferred
No
Name
Leptocarpin
Role
alias
Source
HERB_v2
Preferred
No
Name
Leptocarpin
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,4R,6R,8S,9Z,11R)-8-Hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,4R,6R,8S,9Z,11R)-8-Hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(9Z)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(9Z)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Heliangine秤杆升麻CHENG GAN SHENG MALindley Eupatorium(E)-2-Methyl-2-butenoic acid [(1aR,3S,4Z,5aR,8aR,9R,10aR)-1a,2,3,5a,7,8,8a,9,10,10a-decahydro-3-hydr13323-48-373522-63-1Leptocarpin[(1R,2R,4R,6R,8S,9Z,11R)-8-Hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate[(9Z)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028929HBIN028930
Npass
NPC192033
Tcmid
310699290
Pub Chem
123104081377050055838160
Tcmbank
TCMBANKIN033424TCMBANKIN039390
Etcm Ingredient
HelianginHeliangine
Itcmdb Generated
ITX-INGREDIENT-B82E67FE31BDITX-INGREDIENT-BC356F6F83BC

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7-InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7-/t13-,14+,15+,16+,17-,20+/m0/s1
Mol Wt
362.4220000000001
Smiles
CC=C(C)C(=O)OC1CC2(C(O2)CC(C(=CC3C1C(=C)C(=O)O3)C)O)C
Mol Log P
2.2207
In Ch Ikey
DZTWAOVNNLDWNH-GLKVUGPASA-NDZTWAOVNNLDWNH-QZTBCQRESA-N
Tcm Name
秤杆升麻
Tcm Name2
CHENG GAN SHENG MA
Mol2 Path
/TCM_database/2007_3d_all/09291.mol2
Reference
6, 658, 1521, 4762
Num Hdonors
1
Tcm Name En
Lindley Eupatorium
Drug Likeness
0.351
Num Hacceptors
6
Isomeric Smiles
C/C=C(\C)/C(=O)OC1CC2(C(O2)CC(/C(=C\C3C1C(=C)C(=O)O3)/C)O)CC/C=C(\C)/C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H](/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C
Canonical Smiles
CC=C(C)C(=O)OC1CC2(C(O2)CC(C(=CC3C1C(=C)C(=O)O3)C)O)C
Herb Alias Names
13323-48-3[(1R,2R,4R,6R,8S,9Z,11R)-8-Hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
Molecular Weight
362.170
Molecular Weight
362.4 g/mol
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.8780.958
Quantitative Estimate Of Drug Likeness（Qed）
0.351