Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12728
- Core Entity Id
- 17318
- Source Entity Count
- 1
- Preferred Name
- Biondinin c
- Name En
- Pubchem Id
- 129317111
- Smiles Canonical
- CC1(C2CCC1(C(C2)OC(=O)C=CC3=CC=C(C=C3)O)C)C
- Molecular Formula
- C19H24O3
- Molecular Weight
- 300.3980
- Inchikey
- QDCGSCBAIQIGDY-NPEXALCXSA-N
- Inchi
- InChI=1S/C19H24O3/c1-18(2)14-10-11-19(18,3)16(12-14)22-17(21)9-6-13-4-7-15(20)8-5-13/h4-9,14,16,20H,10-12H2,1-3H3/b9-6+/t14-,16+,19+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)/C=C/C3=CC=C(C=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 4.1634
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Biondinin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Biondinin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Biondinin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
biondinin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1S,4S,6R)-1,7,7-trimethyl-6-bicyclo(2.2.1)heptanyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
((1S,4S,6R)-1,7,7-trimethyl-6-bicyclo(2.2.1)heptanyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Bornyl p-coumarate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxyphenyl)-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, (1S-endo)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxyphenyl)-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, (1S-endo)-
Role
alias
Source
HERB_v2
Preferred
No
Name
55511-08-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
55511-08-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761413
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761413
Role
alias
Source
HERB_v2
Preferred
No
Name
Bornyl p-coumarate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:196239
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:196239
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5048033
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5048033
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Biondinin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Biondinin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
biondinin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
C17851
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:182945
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1S,4S,6R)-1,7,7-trimethyl-6-bicyclo(2.2.1)heptanyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate(-)-Bornyl p-coumarate2-Propenoic acid, 3-(4-hydroxyphenyl)-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, (1S-endo)-55511-08-5AKOS040761413Bornyl p-coumarateCHEBI:196239SCHEMBL5048033[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxyphenyl)prop-2-enoateBiondinin DC17851CHEBI:182945[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018528HBIN018529
Npass
NPC190246
Tcmid
23892390
Pub Chem
129317111644248971448950
Tcmbank
TCMBANKIN042284TCMBANKIN044238
Etcm Ingredient
Biondinin CBiondinin D
Itcmdb Generated
ITX-INGREDIENT-EED22DC6BAEEITX-INGREDIENT-D34449349B87
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H24O3/c1-18(2)14-10-11-19(18,3)16(12-14)22-17(21)9-6-13-4-7-15(20)8-5-13/h4-9,14,16,20H,10-12H2,1-3H3/b9-6+/t14-,16+,19+/m0/s1
Mol Wt
300.398
Smiles
CC1(C2CCC1(C(C2)OC(=O)C=CC3=CC=C(C=C3)O)C)C
Mol Log P
4.163400000000004
In Ch Ikey
QDCGSCBAIQIGDY-NPEXALCXSA-N
Mol2 Path
/TCM_database/2007_3d_all/02389.mol2
Reference
8
Num Hdonors
1
Drug Likeness
0.673
Num Hacceptors
3
Isomeric Smiles
C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)/C=C/C3=CC=C(C=C3)O
Canonical Smiles
CC1(C2CCC1(C(C2)OC(=O)C=CC3=CC=C(C=C3)O)C)C
Herb Alias Names
55511-08-5[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxyphenyl)prop-2-enoateBornyl p-coumarate(-)-Bornyl p-coumarateSCHEMBL5048033CHEBI:1962392-Propenoic acid, 3-(4-hydroxyphenyl)-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, (1S-endo)-AKOS040761413((1S,4S,6R)-1,7,7-trimethyl-6-bicyclo(2.2.1)heptanyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
Molecular Weight
300.170
Molecular Weight
300.4 g/mol
Molecular Formula
C19H24O3
Molecular Formula
C19H24O3
Molecular Formula
C19H24O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.888
Quantitative Estimate Of Drug Likeness（Qed）
0.673