ITCMDBv1
IngredientID 16410

Dehydroabieticacid methyl ester

C21H30O2

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Herb: 2Ingredient: 1Target: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16410
Core Entity Id
21409
Source Entity Count
1
Preferred Name
Dehydroabieticacid methyl ester
Name En
Pubchem Id
247581
Smiles Canonical
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)OC)C
Molecular Formula
C21H30O2
Molecular Weight
314.4690
Inchikey
PGZCJOPTDHWYES-UHFFFAOYSA-N
Inchi
InChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3
Isomeric Smiles
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)OC)C
Cas Id
Ob Score
Mol Logp
4.9933
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
2
Drug Likeness
0.7190
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Dehydroabietic acid methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dehydroabieticacid Methyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dehydroabieticacid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydroabieticacid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dehydroabieticacid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, [1R-(1.alpha.,4a.beta.,10a.alpha.)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, [1R-(1.alpha.,4a.beta.,10a.alpha.)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7151-00-0
Role
alias
Source
HERB_v2
Preferred
No
Name
7151-00-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10880714
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10880714
Role
alias
Source
HERB_v2
Preferred
No
Name
Dehydroabietic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydroabietic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 8,11,13-abietatrien-18-oate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 8,11,13-abietatrien-18-oate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl abieta-8,11,13-trien-18-oate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl abieta-8,11,13-trien-18-oate
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCIOpen2_008041
Role
alias
Source
HERB_v2
Preferred
No
Name
NCIOpen2_008041
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 146198
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 146198
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 81596
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 81596
Role
alias
Source
itcmdb_public
Preferred
No
Name
Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl dehydroabietate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
methyl dehydroabietate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,4aS,10aR)-methyl 7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R,4aS,10aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1235-74-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4P47O55S2W
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl dehydroabietyate
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-146198
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-81596
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4P47O55S2W
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Dehydroabietic acid methyl ester1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, [1R-(1.alpha.,4a.beta.,10a.alpha.)]-7151-00-0DTXSID10880714Methyl 8,11,13-abietatrien-18-oateMethyl abieta-8,11,13-trien-18-oateNCIOpen2_008041NSC 146198NSC 81596Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-, methyl esterMethyl dehydroabietate(1R,4aS,10aR)-methyl 7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, (1R,4aS,10aR)-1235-74-14P47O55S2WMethyl dehydroabietyateNSC-146198NSC-81596UNII-4P47O55S2Wmethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN022966HBIN035167
Tcmid
487332672
Sym Map
SMIT14937
Pub Chem
2475811469792215325
Tcmbank
TCMBANKIN001670TCMBANKIN002185
Etcm Ingredient
Dehydroabietic acid methyl estermethyl dehydroabietate
Itcmdb Generated
ITX-INGREDIENT-A7A269AFCD23ITX-INGREDIENT-91A4B399FC16

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3
Mol Wt
314.469
Smiles
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)OC)C
Mol Log P
4.993300000000005
Version
v1,v2
In Ch Ikey
PGZCJOPTDHWYES-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.719
Num Hacceptors
2
Isomeric Smiles
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)OC)C
Canonical Smiles
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)OC)C
Herb Alias Names
Methyl abieta-8,11,13-trien-18-oateDehydroabietic acid methyl ester7151-00-0Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-, methyl ester1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, [1R-(1.alpha.,4a.beta.,10a.alpha.)]-NSC 81596NSC 146198Methyl 8,11,13-abietatrien-18-oateDTXSID10880714NCIOpen2_008041
Molecular Weight
314.220
Molecular Weight
314.5 g/mol
Molecule Formula
C21H30O2
Molecular Formula
C21H30O2
Molecular Formula
C21H30O2
Molecular Formula
C21H30O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.473
Quantitative Estimate Of Drug Likeness（Qed）
0.719