Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26296
- Core Entity Id
- 32419
- Source Entity Count
- 1
- Preferred Name
- Methyl lambertianate
- Name En
- Pubchem Id
- 557277
- Smiles Canonical
- CC12CCCC(C1CCC(=C)C2CCC3=COC=C3)(C)C(=O)OC
- Molecular Formula
- C21H30O3
- Molecular Weight
- 330.4680
- Inchikey
- DCZZBGIVZGGJDO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H30O3/c1-15-6-9-18-20(2,11-5-12-21(18,3)19(22)23-4)17(15)8-7-16-10-13-24-14-16/h10,13-14,17-18H,1,5-9,11-12H2,2-4H3
- Isomeric Smiles
- CC12CCCC(C1CCC(=C)C2CCC3=COC=C3)(C)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 5.1641
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl lambertianate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl lambertianate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl lambertianate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
methyl lambertianate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Naphthalenecarboxylic acid, 5-[2-(3-furanyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-, methyl ester, [1S-(1.alpha.,4a.alpha.,5.alpha.,8a.beta.)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Naphthalenecarboxylic acid, 5-[2-(3-furanyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-, methyl ester, [1S-(1.alpha.,4a.alpha.,5.alpha.,8a.beta.)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DCZZBGIVZGGJDO-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
DCZZBGIVZGGJDO-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Labda-8(20),13(16),14-trien-19-oic acid, 15,16-epoxy-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Labda-8(20),13(16),14-trien-19-oic acid, 15,16-epoxy-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 5-[2-(3-furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate #
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 5-[2-(3-furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate #
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Naphthalenecarboxylic acid, 5-[2-(3-furanyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-, methyl ester, [1S-(1.alpha.,4a.alpha.,5.alpha.,8a.beta.)]-DCZZBGIVZGGJDO-UHFFFAOYSA-NLabda-8(20),13(16),14-trien-19-oic acid, 15,16-epoxy-, methyl esterMethyl 5-[2-(3-furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate #
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035291
Tcmid
14540
Tcm Id
23322
Pub Chem
557277639383
Tcmbank
TCMBANKIN023793
Etcm Ingredient
Methyl lambertianate
Itcmdb Generated
ITX-INGREDIENT-00D89127D161
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O3/c1-15-6-9-18-20(2,11-5-12-21(18,3)19(22)23-4)17(15)8-7-16-10-13-24-14-16/h10,13-14,17-18H,1,5-9,11-12H2,2-4H3
Mol Wt
330.4680000000001
Smiles
CC12CCCC(C1CCC(=C)C2CCC3=COC=C3)(C)C(=O)OC
Mol Log P
5.164100000000005
In Ch Ikey
DCZZBGIVZGGJDO-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.565
Num Hacceptors
3
Isomeric Smiles
CC12CCCC(C1CCC(=C)C2CCC3=COC=C3)(C)C(=O)OC
Canonical Smiles
CC12CCCC(C1CCC(=C)C2CCC3=COC=C3)(C)C(=O)OC
Herb Alias Names
DCZZBGIVZGGJDO-UHFFFAOYSA-NLabda-8(20),13(16),14-trien-19-oic acid, 15,16-epoxy-, methyl esterMethyl 5-[2-(3-furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate #1-Naphthalenecarboxylic acid, 5-[2-(3-furanyl)ethyl]decahydro-1,4a-dimethyl-6-methylene-, methyl ester, [1S-(1.alpha.,4a.alpha.,5.alpha.,8a.beta.)]-
Molecular Weight
330.220
Molecular Weight
330.5 g/mol
Molecular Formula
C21H30O3
Molecular Formula
C21H30O3
Molecular Formula
C21H30O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.848
Quantitative Estimate Of Drug Likeness（Qed）
0.565