Relationship Network
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14310
- Core Entity Id
- 19073
- Source Entity Count
- 1
- Preferred Name
- Cholesteryl ferulate
- Name En
- Pubchem Id
- 22375086
- Smiles Canonical
- CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC(=C(C=C5)O)OC)C)C
- Molecular Formula
- C37H54O4
- Molecular Weight
- 562.8350
- Inchikey
- CPBQNAKTSMCPNH-GZTJUZNOSA-N
- Inchi
- InChI=1S/C37H54O4/c1-24(2)8-7-9-25(3)30-14-15-31-29-13-12-27-23-28(18-20-36(27,4)32(29)19-21-37(30,31)5)41-35(39)17-11-26-10-16-33(38)34(22-26)40-6/h10-12,16-17,22,24-25,28-32,38H,7-9,13-15,18-21,23H2,1-6H3/b17-11+
- Isomeric Smiles
- CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C
- Cas Id
- Ob Score
- 22.4250
- Mol Logp
- 9.3672
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cholesteryl Ferulate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cholesteryl ferulate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cholesteryl ferulate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cholesteryl ferulate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cholesteryl ferulate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSTJT
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:176060
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:176060
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
cholesteryl ferulate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateAC1NSTJTCHEBI:176060[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020402
Tcmid
3586
Tcmsp
MOL002442
Sym Map
SMIT01219
Pub Chem
22375086
Tcmbank
TCMBANKIN022686
Etcm Ingredient
Cholesteryl ferulate
Itcmdb Generated
ITX-INGREDIENT-9E35F343A2E6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C37H54O4/c1-24(2)8-7-9-25(3)30-14-15-31-29-13-12-27-23-28(18-20-36(27,4)32(29)19-21-37(30,31)5)41-35(39)17-11-26-10-16-33(38)34(22-26)40-6/h10-12,16-17,22,24-25,28-32,38H,7-9,13-15,18-21,23H2,1-6H3/b17-11+
Mol Wt
562.8350000000002
Smiles
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC(=C(C=C5)O)OC)C)C
Mol Log P
9.3672
Version
v1,v2
In Ch Ikey
CPBQNAKTSMCPNH-GZTJUZNOSA-N
Ob Score
22.42522.4253897622.42539
Suppress
0
Num Hdonors
1
Drug Likeness
0.185
Num Hacceptors
4
Isomeric Smiles
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C
Molecule Weight
562.91
Canonical Smiles
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC(=C(C=C5)O)OC)C)C
Herb Alias Names
CHEBI:176060[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Molecular Weight
562.400
Molecular Weight
562.8 g/mol
Molecule Formula
C37H54O4
Molecular Formula
C37H54O4
Molecular Formula
C37H54O4
Molecular Formula
C37H54O4
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.885
Quantitative Estimate Of Drug Likeness（Qed）
0.185