ITCMDBv1
IngredientID 24134

Lambertianicacid

C20H28O3

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24134
Core Entity Id
30011
Source Entity Count
1
Preferred Name
Lambertianicacid
Name En
Pubchem Id
12309029
Smiles Canonical
CC12CCCC(C1CCC(=C)C2CCC3=COC=C3)(C)C(=O)O
Molecular Formula
C20H28O3
Molecular Weight
316.4410
Inchikey
ZQHJXKYYELWEOK-NGWLPYQTSA-N
Inchi
InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/t16-,17?,19+,20-/m0/s1
Isomeric Smiles
C[C@]12CCC[C@](C1CCC(=C)[C@@H]2CCC3=COC=C3)(C)C(=O)O
Cas Id
Ob Score
Mol Logp
5.0757
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
4
Drug Likeness
0.7880
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Lambertianic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lambertianicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lambertianicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lambertianicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
lambertianicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,4aR,5S)-5-(2-(furan-3-yl)ethyl)-1,4a-dimethyl-6-methylenedecahydronaphthalene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4aR,5S)-5-(2-(furan-3-yl)ethyl)-1,4a-dimethyl-6-methylenedecahydronaphthalene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4aR,5S)-5-[2-(furan-3-yl)ethyl]-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
(1S,4aR,5S)-5-[2-(furan-3-yl)ethyl]-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
4966-13-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
4966-13-6
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_001162
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001162
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS015955734
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015955734
Role
alias
Source
HERB_v2
Preferred
No
Name
Lambertianic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Lambertianic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001029
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001029
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00169617-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00169617-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
lambertian acid
Role
alias
Source
TCMBank
Preferred
No
Name
lambertianic acid
Role
alias
Source
TCMBank
Preferred
No
Name
15,16-Epoxy-8(17),13(16),14-ent-labdatrien-19-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
15,16-epoxy-8(17),13(16),14-ent-labdatrien-19-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
蓖齿眼子菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BI CHI YAN ZI CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fennelleaf Pondweed
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Lambertianic acid(1S,4aR,5S)-5-(2-(furan-3-yl)ethyl)-1,4a-dimethyl-6-methylenedecahydronaphthalene-1-carboxylic acid(1S,4aR,5S)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid4966-13-6ACon1_001162AKOS015955734MEGxp0_001029NCGC00169617-01lambertian acid15,16-Epoxy-8(17),13(16),14-ent-labdatrien-19-oic acid15,16-epoxy-8(17),13(16),14-ent-labdatrien-19-oicacid蓖齿眼子菜BI CHI YAN ZI CAIFennelleaf Pondweed

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN032587HBIN001576
Tcmid
12450314137160
Sym Map
SMIT16239
Tcm Id
23112
Pub Chem
123090296546099
Tcmbank
TCMBANKIN028010TCMBANKIN044516TCMBANKIN060122
Etcm Ingredient
Lambertianic acid
Itcmdb Generated
ITX-INGREDIENT-F0D7784CFB5CITX-INGREDIENT-B627A86E91A5

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/t16-,17?,19+,20-/m0/s1
Mol Wt
316.441
Smiles
CC12CCCC(C1CCC(=C)C2CCC3=COC=C3)(C)C(=O)O
Mol Log P
5.075700000000005
Version
v1,v2
In Ch Ikey
ZQHJXKYYELWEOK-NGWLPYQTSA-N
Suppress
0
Tcm Name
蓖齿眼子菜
Tcm Name2
BI CHI YAN ZI CAI
Mol2 Path
/TCM_database/2007_3d_all/07161.mol2
Reference
3488
Num Hdonors
1
Tcm Name En
Fennelleaf Pondweed
Drug Likeness
0.788
Num Hacceptors
2
Isomeric Smiles
C[C@]12CCC[C@](C1CCC(=C)[C@@H]2CCC3=COC=C3)(C)C(=O)O
Canonical Smiles
CC12CCCC(C1CCC(=C)C2CCC3=COC=C3)(C)C(=O)O
Herb Alias Names
Lambertianic acid(1S,4aR,5S)-5-(2-(furan-3-yl)ethyl)-1,4a-dimethyl-6-methylenedecahydronaphthalene-1-carboxylic acid4966-13-6MEGxp0_001029ACon1_001162AKOS015955734NCGC00169617-01(1S,4aR,5S)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Molecular Weight
316.200
Molecular Weight
316.4 g/mol
Molecule Formula
C20H28O3
Molecular Formula
C20H28O3
Molecular Formula
C20H28O3
Molecular Formula
C20H28O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.773
Quantitative Estimate Of Drug Likeness（Qed）
0.788