ITCMDBv1
IngredientID 38209

1-(3,4,5-trimethoxyphenyl)-2-propenyl 2-(2-methyl-2z-butenoyloxymethyl)-2z-butenoate

C46H67N9O7

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38209
Core Entity Id
62735
Source Entity Count
1
Preferred Name
1-(3,4,5-trimethoxyphenyl)-2-propenyl 2-(2-methyl-2z-butenoyloxymethyl)-2z-butenoate
Name En
Pubchem Id
70495763
Smiles Canonical
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CC(C(CC2CCCCC2)NC(=O)C(CC3=CN=CN3)NC(=O)C(CC4=CC=CC=C4)NC(=O)OC(C)(C)C)N
Molecular Formula
C46H67N9O7
Molecular Weight
858.0980
Inchikey
FEOBQIPLMOWNTB-ZAVOIMQLSA-N
Inchi
InChI=1S/C46H67N9O7/c1-6-29(2)40(44(60)52-36(41(48)57)23-31-18-12-8-13-19-31)55-39(56)26-34(47)35(22-30-16-10-7-11-17-30)51-43(59)38(25-33-27-49-28-50-33)53-42(58)37(24-32-20-14-9-15-21-32)54-45(61)62-46(3,4)5/h8-9,12-15,18-21,27-30,34-38,40H,6-7,10-11,16-17,22-26,47H2,1-5H3,(H2,48,57)(H,49,50)(H,51,59)(H,52,60)(H,53,58)(H,54,61)(H,55,56)/t29-,34?,35?,36?,37-,38-,40-/m0/s1
Isomeric Smiles
CC[C@H](C)[C@@H](C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CC(C(CC2CCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C)N
Cas Id
Ob Score
Mol Logp
3.4893
Num H Donors
8
Num H Acceptors
9
Num Rotatable Bonds
22
Drug Likeness
0.0740
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1-(3,4,5-trimethoxyphenyl)-2-propenyl 2-(2-methyl-2z-butenoyloxymethyl)-2z-butenoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(3,4,5-trimethoxyphenyl)-2-propenyl 2-(2-methyl-2z-butenoyloxymethyl)-2z-butenoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(3,4,5-trimethoxyphenyl)-2-propenyl 2-(2-methyl-2z-butenoyloxymethyl)-2z-butenoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL11023809
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11023809
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

SCHEMBL11023809

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001024
Tcmid
21914
Pub Chem
70495763
Tcmbank
TCMBANKIN005754

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C46H67N9O7/c1-6-29(2)40(44(60)52-36(41(48)57)23-31-18-12-8-13-19-31)55-39(56)26-34(47)35(22-30-16-10-7-11-17-30)51-43(59)38(25-33-27-49-28-50-33)53-42(58)37(24-32-20-14-9-15-21-32)54-45(61)62-46(3,4)5/h8-9,12-15,18-21,27-30,34-38,40H,6-7,10-11,16-17,22-26,47H2,1-5H3,(H2,48,57)(H,49,50)(H,51,59)(H,52,60)(H,53,58)(H,54,61)(H,55,56)/t29-,34?,35?,36?,37-,38-,40-/m0/s1
Mol Wt
858.0980000000001
Smiles
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CC(C(CC2CCCCC2)NC(=O)C(CC3=CN=CN3)NC(=O)C(CC4=CC=CC=C4)NC(=O)OC(C)(C)C)N
Mol Log P
3.489300000000007
In Ch Ikey
FEOBQIPLMOWNTB-ZAVOIMQLSA-N
Num Hdonors
8
Drug Likeness
0.074
Num Hacceptors
9
Isomeric Smiles
CC[C@H](C)[C@@H](C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CC(C(CC2CCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C)N
Canonical Smiles
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)CC(C(CC2CCCCC2)NC(=O)C(CC3=CN=CN3)NC(=O)C(CC4=CC=CC=C4)NC(=O)OC(C)(C)C)N
Herb Alias Names
SCHEMBL11023809
Molecular Formula
C46H67N9O7
Molecular Formula
C46H67N9O7
Num Rotatable Bonds
22