Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 792
- Core Entity Id
- 4074
- Source Entity Count
- 1
- Preferred Name
- (24e)-3,4-secodammara-4(28),20,24-trien-3,26-dioicacid
- Name En
- Pubchem Id
- 123582933
- Smiles Canonical
- CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CCC3C2(CCC3C(=C)CCC=C(C)C(=O)O)C)C
- Molecular Formula
- C30H46O4
- Molecular Weight
- 470.6940
- Inchikey
- DQYLYINTYRNUAK-XQTDFBSSSA-N
- Inchi
- InChI=1S/C30H46O4/c1-19(2)23-14-18-30(7)25(28(23,5)16-15-26(31)32)12-11-24-22(13-17-29(24,30)6)20(3)9-8-10-21(4)27(33)34/h10,22-25H,1,3,8-9,11-18H2,2,4-7H3,(H,31,32)(H,33,34)/t22-,23?,24+,25-,28+,29+,30-/m1/s1
- Isomeric Smiles
- CC(=C)C1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)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
- 7.6597
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(24E)-3,4-Secodammara-4(28),20,24-trien-3,26-dioic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(24e)-3,4-secodammara-4(28),20,24-trien-3,26-dioicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(24e)-3,4-secodammara-4(28),20,24-trien-3,26-dioicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(24e)-3,4-secodammara-4(28),20,24-trien-3,26-dioicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(24E)-3,4-Secodammara-4(28),20,24-trien-3,26-dioic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004374
Tcmid
19594
Pub Chem
123582933
Tcmbank
TCMBANKIN016364
Etcm Ingredient
(24E)-3,4-Secodammara-4(28),20,24-trien-3,26-dioic acid
Itcmdb Generated
ITX-INGREDIENT-53927700D9AF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O4/c1-19(2)23-14-18-30(7)25(28(23,5)16-15-26(31)32)12-11-24-22(13-17-29(24,30)6)20(3)9-8-10-21(4)27(33)34/h10,22-25H,1,3,8-9,11-18H2,2,4-7H3,(H,31,32)(H,33,34)/t22-,23?,24+,25-,28+,29+,30-/m1/s1
Mol Wt
470.6940000000004
Smiles
CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CCC3C2(CCC3C(=C)CCC=C(C)C(=O)O)C)C
Mol Log P
7.659700000000008
In Ch Ikey
DQYLYINTYRNUAK-XQTDFBSSSA-N
Num Hdonors
2
Drug Likeness
0.268
Num Hacceptors
2
Isomeric Smiles
CC(=C)C1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)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)O)CCC3C2(CCC3C(=C)CCC=C(C)C(=O)O)C)C
Molecular Weight
470.340
Molecular Formula
C30H46O4
Molecular Formula
C30H46O4
Molecular Formula
C30H46O4
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.159
Quantitative Estimate Of Drug Likeness（Qed）
0.342