ITCMDBv1
IngredientID 38525

14-deoxy-11-oxa-andrographolide

C20H28O5

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38525
Core Entity Id
65539
Source Entity Count
1
Preferred Name
14-deoxy-11-oxa-andrographolide
Name En
Pubchem Id
9975052
Smiles Canonical
CC12CCC(C(C1CCC(=C)C2C(=O)CC3=CCOC3=O)(C)CO)O
Molecular Formula
C20H28O5
Molecular Weight
348.4390
Inchikey
WZHWNAKOQGIEEB-NDLGOLERSA-N
Inchi
InChI=1S/C20H28O5/c1-12-4-5-15-19(2,8-6-16(23)20(15,3)11-21)17(12)14(22)10-13-7-9-25-18(13)24/h7,15-17,21,23H,1,4-6,8-11H2,2-3H3/t15-,16+,17-,19+,20-/m0/s1
Isomeric Smiles
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C(=O)CC3=CCOC3=O)(C)CO)O
Cas Id
Ob Score
Mol Logp
2.1708
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.6010
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
14-Deoxy-11-Oxa-Andrographolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
14-deoxy-11-oxa-andrographolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
14-deoxy-11-oxa-andrographolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
14-deoxy-11-oxa-andrographolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
14-Deoxy-11-oxoandrographolide
Role
alias
Source
HERB_v2
Preferred
No
Name
14-Deoxy-11-oxoandrographolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2-((1R,4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)-2-oxoethyl)furan-2(5H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2-((1R,4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)-2-oxoethyl)furan-2(5H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2-((1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-oxoethyl)-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
42895-57-8
Role
alias
Source
HERB_v2
Preferred
No
Name
42895-57-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34641
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34641
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760848
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760848
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0148958
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0148958
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8711
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8711
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

14-Deoxy-11-oxoandrographolide3-(2-((1R,4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)-2-oxoethyl)furan-2(5H)-one4-(2-((1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-oxoethyl)-2H-furan-5-one4-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one42895-57-8AC-34641AKOS040760848CS-0148958HY-N8711

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001407
Tcmid
24405
Sym Map
SMIT02120
Tcm Id
9319
Pub Chem
9975052
Tcmbank
TCMBANKIN022559

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H28O5/c1-12-4-5-15-19(2,8-6-16(23)20(15,3)11-21)17(12)14(22)10-13-7-9-25-18(13)24/h7,15-17,21,23H,1,4-6,8-11H2,2-3H3/t15-,16+,17-,19+,20-/m0/s1
Mol Wt
348.4390000000001
Smiles
CC12CCC(C(C1CCC(=C)C2C(=O)CC3=CCOC3=O)(C)CO)O
Mol Log P
2.170800000000001
Version
v1,v2
In Ch Ikey
WZHWNAKOQGIEEB-NDLGOLERSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.601
Num Hacceptors
5
Isomeric Smiles
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C(=O)CC3=CCOC3=O)(C)CO)O
Canonical Smiles
CC12CCC(C(C1CCC(=C)C2C(=O)CC3=CCOC3=O)(C)CO)O
Herb Alias Names
14-Deoxy-11-oxoandrographolide42895-57-83-(2-((1R,4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)-2-oxoethyl)furan-2(5H)-one4-(2-((1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-2-oxoethyl)-2H-furan-5-one4-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-oneHY-N8711AKOS040760848AC-34641CS-0148958
Molecular Formula
C20H28O5
Num Rotatable Bonds
4