ITCMDBv1
IngredientID 22524

Isocupressicacid

C20H32O3

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Herb: 3Ingredient: 1Target: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22524
Core Entity Id
28221
Source Entity Count
1
Preferred Name
Isocupressicacid
Name En
Pubchem Id
6438138
Smiles Canonical
CC(=CCO)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C
Molecular Formula
C20H32O3
Molecular Weight
320.4730
Inchikey
DOYKMKZYLAAOGH-DOEMEAPXSA-N
Inchi
InChI=1S/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,16-17,21H,2,5-9,11-13H2,1,3-4H3,(H,22,23)/b14-10+/t16-,17+,19+,20-/m0/s1
Isomeric Smiles
C/C(=C\CO)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C
Cas Id
Ob Score
Mol Logp
4.5687
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
5
Drug Likeness
0.7300
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Isocupressicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isocupressicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isocupressicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isocupressicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Isocupressic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Naphthalenecarboxylic acid, decahydro-5-((3E)-5-hydroxy-3-methyl-3-pentenyl)-1,4a-dimethyl-6-methylene-, (1S,4aR,5S,8aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Naphthalenecarboxylic acid, decahydro-5-((3E)-5-hydroxy-3-methyl-3-pentenyl)-1,4a-dimethyl-6-methylene-, (1S,4aR,5S,8aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Naphthalenecarboxylic acid, decahydro-5-(5-hydroxy-3-methyl-3-pentenyl)-1,4a-dimethyl-6-methylene-, (1S-(1alpha,4aalpha,5alpha(E),8abeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Naphthalenecarboxylic acid, decahydro-5-(5-hydroxy-3-methyl-3-pentenyl)-1,4a-dimethyl-6-methylene-, (1S-(1alpha,4aalpha,5alpha(E),8abeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Naphthalenecarboxylic acid, decahydro-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-, (1S,4aR,5S,8aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Naphthalenecarboxylic acid, decahydro-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-, (1S,4aR,5S,8aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
15-Hydroxylabda-8(17),13-dien-19-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
15-Hydroxylabda-8(17),13-dien-19-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1909-91-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
1909-91-7
Role
alias
Source
HERB_v2
Preferred
No
Name
6DV5EL78HE
Role
alias
Source
itcmdb_public
Preferred
No
Name
6DV5EL78HE
Role
alias
Source
HERB_v2
Preferred
No
Name
Isocupressic acid
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Isocupressic acid(1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid1-Naphthalenecarboxylic acid, decahydro-5-((3E)-5-hydroxy-3-methyl-3-pentenyl)-1,4a-dimethyl-6-methylene-, (1S,4aR,5S,8aR)-1-Naphthalenecarboxylic acid, decahydro-5-(5-hydroxy-3-methyl-3-pentenyl)-1,4a-dimethyl-6-methylene-, (1S-(1alpha,4aalpha,5alpha(E),8abeta))-1-Naphthalenecarboxylic acid, decahydro-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-, (1S,4aR,5S,8aR)-15-Hydroxylabda-8(17),13-dien-19-oic acid1909-91-76DV5EL78HEIsocupressic acid

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN030631
Npass
NPC239098
Tcmid
11355
Sym Map
SMIT16019
Pub Chem
6438138
Tcmbank
TCMBANKIN033426

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,16-17,21H,2,5-9,11-13H2,1,3-4H3,(H,22,23)/b14-10+/t16-,17+,19+,20-/m0/s1
Mol Wt
320.473
Smiles
CC(=CCO)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C
Mol Log P
4.568700000000004
Version
v1,v2
In Ch Ikey
DOYKMKZYLAAOGH-DOEMEAPXSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.73
Num Hacceptors
2
Isomeric Smiles
C/C(=C\CO)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C
Canonical Smiles
CC(=CCO)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C
Herb Alias Names
Isocupressic acid1909-91-7(+)-Isocupressic acid15-Hydroxylabda-8(17),13-dien-19-oic acid(1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid6DV5EL78HE1-Naphthalenecarboxylic acid, decahydro-5-((3E)-5-hydroxy-3-methyl-3-pentenyl)-1,4a-dimethyl-6-methylene-, (1S,4aR,5S,8aR)-1-Naphthalenecarboxylic acid, decahydro-5-(5-hydroxy-3-methyl-3-pentenyl)-1,4a-dimethyl-6-methylene-, (1S-(1alpha,4aalpha,5alpha(E),8abeta))-1-Naphthalenecarboxylic acid, decahydro-5-[(3E)-5-hydroxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylene-, (1S,4aR,5S,8aR)-
Molecular Weight
320.5 g/mol
Molecule Formula
C20H32O3
Molecular Formula
C20H32O3
Molecular Formula
C20H32O3
Num Rotatable Bonds
5