Relationship Network
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13542
- Core Entity Id
- 18222
- Source Entity Count
- 1
- Preferred Name
- Campesteryl ferulate
- Name En
- Campesteryl ferulate
- Pubchem Id
- 15056832
- Smiles Canonical
- CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC(=C(C=C5)O)OC)C)C
- Molecular Formula
- C38H56O4
- Molecular Weight
- 576.8620
- Inchikey
- SWIWTAJTJOYCTB-NMYXBGBTSA-N
- Inchi
- InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3/b17-11+/t25-,26-,29+,30+,31-,32+,33+,37+,38-/m1/s1
- Isomeric Smiles
- C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C
- Cas Id
- 20972-07-0
- Ob Score
- 22.0978
- Mol Logp
- 9.6132
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Campesteryl Ferulate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Campesteryl ferulate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Campesteryl ferulate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Campesteryl ferulate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Campesteryl ferulate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
20972-07-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
20972-07-0
Role
alias
Source
HERB_v2
Preferred
No
Name
8BZA1H952Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
8BZA1H952Q
Role
alias
Source
HERB_v2
Preferred
No
Name
Campesterol ferulate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Campesterol ferulate
Role
alias
Source
HERB_v2
Preferred
No
Name
Campesterol ferulic acid ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Campesterol ferulic acid ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinnamic acid, 4-hydroxy-3-methoxy-, ergost-5-en-3beta-yl ester, (24R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinnamic acid, 4-hydroxy-3-methoxy-, ergost-5-en-3beta-yl ester, (24R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergost-5-en-3-ol, 3-(4-hydroxy-3-methoxyphenyl)-2-propenoate, (3beta,24R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergost-5-en-3-ol, 3-(4-hydroxy-3-methoxyphenyl)-2-propenoate, (3beta,24R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergost-5-en-3beta-ol, 4-hydroxy-3-methoxycinnamate, (24R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergost-5-en-3beta-ol, 4-hydroxy-3-methoxycinnamate, (24R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-8BZA1H952Q
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8BZA1H952Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-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
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-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
campesteryl ferulate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
20972-07-08BZA1H952QCampesterol ferulateCampesterol ferulic acid esterCinnamic acid, 4-hydroxy-3-methoxy-, ergost-5-en-3beta-yl ester, (24R)-Ergost-5-en-3-ol, 3-(4-hydroxy-3-methoxyphenyl)-2-propenoate, (3beta,24R)-Ergost-5-en-3beta-ol, 4-hydroxy-3-methoxycinnamate, (24R)-UNII-8BZA1H952Q[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-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.
Cas
20972-07-0
Herb
HBIN019484
Npass
NPC280717
Tcmid
3041
Tcmsp
MOL002669
Sym Map
SMIT01220
Pub Chem
15056832
Tcmbank
TCMBANKIN014618
Etcm Ingredient
Campesteryl ferulate
Itcmdb Generated
ITX-INGREDIENT-6B4B71C42092
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3/b17-11+/t25-,26-,29+,30+,31-,32+,33+,37+,38-/m1/s1
Mol Wt
576.8620000000003
Cas Id
20972-07-0
Smiles
CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC(=C(C=C5)O)OC)C)C
Mol Log P
9.613199999999999
Version
v1,v2
In Ch Ikey
SWIWTAJTJOYCTB-NMYXBGBTSA-N
Ob Score
22.0978489222.09784922.098
Suppress
0
Num Hdonors
1
Drug Likeness
0.181
Num Hacceptors
4
Isomeric Smiles
C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C
Molecule Weight
576.94
Canonical Smiles
CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C=CC5=CC(=C(C=C5)O)OC)C)C
Herb Alias Names
Campesterol ferulate20972-07-0Campesterol ferulic acid ester8BZA1H952QUNII-8BZA1H952QErgost-5-en-3-ol, 3-(4-hydroxy-3-methoxyphenyl)-2-propenoate, (3beta,24R)-[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-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-enoateErgost-5-en-3beta-ol, 4-hydroxy-3-methoxycinnamate, (24R)-Cinnamic acid, 4-hydroxy-3-methoxy-, ergost-5-en-3beta-yl ester, (24R)-
Molecular Weight
576.420
Molecular Weight
576.85
Molecule Formula
C38H56O4
Molecular Formula
C38H56O4
Molecular Formula
C38H56O4
Molecular Formula
C38H56O4
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.753
Quantitative Estimate Of Drug Likeness（Qed）
0.181