ITCMDBv1
IngredientID 793

24(e)-3,4-secodammara-4(28),20,24-trien-3,26-dioicacid-3-methylester

C31H48O4

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
793
Core Entity Id
4075
Source Entity Count
1
Preferred Name
24(e)-3,4-secodammara-4(28),20,24-trien-3,26-dioicacid-3-methylester
Name En
Pubchem Id
123974223
Smiles Canonical
CC(=C)C1CCC2(C(C1(C)CCC(=O)OC)CCC3C2(CCC3C(=C)CCC=C(C)C(=O)O)C)C
Molecular Formula
C31H48O4
Molecular Weight
484.7210
Inchikey
FCJMSYBZNPUJID-QEAUBPTMSA-N
Inchi
InChI=1S/C31H48O4/c1-20(2)24-15-19-31(7)26(29(24,5)17-16-27(32)35-8)13-12-25-23(14-18-30(25,31)6)21(3)10-9-11-22(4)28(33)34/h11,23-26H,1,3,9-10,12-19H2,2,4-8H3,(H,33,34)/t23-,24?,25+,26-,29+,30+,31-/m1/s1
Isomeric Smiles
CC(=C)C1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)OC)CC[C@@H]3[C@@]2(CC[C@@H]3C(=C)CCC=C(C)C(=O)O)C)C
Cas Id
Ob Score
Mol Logp
7.7481
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
9
Drug Likeness
0.2060
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
24(e)-3,4-secodammara-4(28),20,24-trien-3,26-dioicacid-3-methylester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
24(e)-3,4-secodammara-4(28),20,24-trien-3,26-dioicacid-3-methylester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
24(e)-3,4-secodammara-4(28),20,24-trien-3,26-dioicacid-3-methylester
Role
preferred
Source
itcmdb_public
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004375
Tcmid
19595
Pub Chem
123974223
Tcmbank
TCMBANKIN021974

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C31H48O4/c1-20(2)24-15-19-31(7)26(29(24,5)17-16-27(32)35-8)13-12-25-23(14-18-30(25,31)6)21(3)10-9-11-22(4)28(33)34/h11,23-26H,1,3,9-10,12-19H2,2,4-8H3,(H,33,34)/t23-,24?,25+,26-,29+,30+,31-/m1/s1
Mol Wt
484.7210000000003
Smiles
CC(=C)C1CCC2(C(C1(C)CCC(=O)OC)CCC3C2(CCC3C(=C)CCC=C(C)C(=O)O)C)C
Mol Log P
7.748100000000009
In Ch Ikey
FCJMSYBZNPUJID-QEAUBPTMSA-N
Num Hdonors
1
Drug Likeness
0.206
Num Hacceptors
3
Isomeric Smiles
CC(=C)C1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)OC)CC[C@@H]3[C@@]2(CC[C@@H]3C(=C)CCC=C(C)C(=O)O)C)C
Canonical Smiles
CC(=C)C1CCC2(C(C1(C)CCC(=O)OC)CCC3C2(CCC3C(=C)CCC=C(C)C(=O)O)C)C
Molecular Formula
C31H48O4
Molecular Formula
C31H48O4
Num Rotatable Bonds
9