ITCMDBv1
IngredientID 1797

(2e)-2-[2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylene-1-decalinyl]ethylidene]butanedial

C20H30O2

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Herb: 2Ingredient: 1Target: 7Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1797
Core Entity Id
5185
Source Entity Count
1
Preferred Name
(2e)-2-[2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylene-1-decalinyl]ethylidene]butanedial
Name En
Pubchem Id
11077520
Smiles Canonical
CC1(CCCC2(C1CCC(=C)C2CC=C(CC=O)C=O)C)C
Molecular Formula
C20H30O2
Molecular Weight
302.4580
Inchikey
TZCSIFOYBLPUIF-OQONWLFBSA-N
Inchi
InChI=1S/C20H30O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22)10-13-21/h7,13-14,17-18H,1,5-6,8-12H2,2-4H3/b16-7+/t17-,18-,20+/m0/s1
Isomeric Smiles
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C(\CC=O)/C=O)(C)C
Cas Id
104263-85-6
Ob Score
17.8830
Mol Logp
4.8896
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
5
Drug Likeness
0.4110
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2E)-2-[2-[(1S,4As,8As)-5,5,8A-Trimethyl-2-Methylene-1-Decalinyl]Ethylidene]Butanedial
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2E)-2-[2-[(1S,4As,8As)-5,5,8A-Trimethyl-2-Methylene-1-Decalinyl]Ethylidene]Butanedial
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-1-decalinyl]ethylidene]butanedial
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-1-decalinyl]ethylidene]butanedial
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2e)-2-[2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylene-1-decalinyl]ethylidene]butanedial
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2e)-2-[2-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylene-1-decalinyl]ethylidene]butanedial
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]ethylidene]butanedial
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]ethylidene]succinaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedial
Role
alias
Source
TCMBank
Preferred
No
Name
104263-85-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
104263-85-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL112830
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL112830
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201304207
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201304207
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16260939
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16260939
Role
alias
Source
itcmdb_public
Preferred
No
Name
labda-8(17),12-diene-15,16-dial
Role
alias
Source
HERB_v2
Preferred
No
Name
labda-8(17),12-diene-15,16-dial
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]ethylidene]butanedial(2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]ethylidene]succinaldehyde(2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedial104263-85-6CHEMBL112830DTXSID201304207SCHEMBL16260939labda-8(17),12-diene-15,16-dial

Cross References

Trusted external identifiers retained for this final record.

Cas
104263-85-6
Herb
HBIN005540
Npass
NPC169275
Tcmid
12398
Tcmsp
MOL009340
Sym Map
SMIT10485
Pub Chem
11077520
Tcmbank
TCMBANKIN028185
Etcm Ingredient
(2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-1-decalinyl]ethylidene]butanedial
Itcmdb Generated
ITX-INGREDIENT-F6A9737A6543

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H30O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22)10-13-21/h7,13-14,17-18H,1,5-6,8-12H2,2-4H3/b16-7+/t17-,18-,20+/m0/s1
Mol Wt
302.458
Cas Id
104263-85-6
Mol Log P
4.889600000000005
Version
v1,v2
In Ch Ikey
TZCSIFOYBLPUIF-OQONWLFBSA-N
Ob Score
17.88298417.8829844917.883
Suppress
0
Num Hdonors
0
Drug Likeness
0.411
Num Hacceptors
2
Isomeric Smiles
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C(\CC=O)/C=O)(C)C
Molecule Weight
302.5
Canonical Smiles
CC1(CCCC2(C1CCC(=C)C2CC=C(CC=O)C=O)C)C
Herb Alias Names
labda-8(17),12-diene-15,16-dialCHEMBL112830SCHEMBL16260939DTXSID201304207104263-85-6
Molecular Weight
302.220
Molecular Weight
302.45
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.924
Quantitative Estimate Of Drug Likeness（Qed）
0.411