Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22759
- Core Entity Id
- 28481
- Source Entity Count
- 1
- Preferred Name
- Isomasticadienonalicacid
- Name En
- Pubchem Id
- 131751752
- Smiles Canonical
- CC(=CCCC(C=O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O
- Molecular Formula
- C30H44O4
- Molecular Weight
- 468.6780
- Inchikey
- CTZUXTNMDDRMNB-UFWORHAWSA-N
- Inchi
- InChI=1S/C30H44O4/c1-19(26(33)34)8-7-9-20(18-31)21-12-16-30(6)23-10-11-24-27(2,3)25(32)14-15-28(24,4)22(23)13-17-29(21,30)5/h8,18,20-21,24H,7,9-17H2,1-6H3,(H,33,34)/b19-8+
- Isomeric Smiles
- C/C(=C\CCC(C=O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)/C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.9310
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isomasticadienonalicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isomasticadienonalicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isomasticadienonalicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-2-methyl-7-oxo-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-methyl-7-oxo-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,21-Dioxotirucalla-8,24E-dien-26-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,21-Dioxotirucalla-8,24E-dien-26-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191728
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191728
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isomasticadienonalic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Isomasticadienonalic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-2-methyl-7-oxo-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid3,21-Dioxotirucalla-8,24E-dien-26-oic acidCHEBI:191728Isomasticadienonalic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030929
Tcmid
11527
Pub Chem
131751752
Tcmbank
TCMBANKIN000685
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H44O4/c1-19(26(33)34)8-7-9-20(18-31)21-12-16-30(6)23-10-11-24-27(2,3)25(32)14-15-28(24,4)22(23)13-17-29(21,30)5/h8,18,20-21,24H,7,9-17H2,1-6H3,(H,33,34)/b19-8+
Mol Wt
468.6780000000002
Smiles
CC(=CCCC(C=O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O
Mol Log P
6.931000000000007
In Ch Ikey
CTZUXTNMDDRMNB-UFWORHAWSA-N
Num Hdonors
1
Drug Likeness
0.261
Num Hacceptors
3
Isomeric Smiles
C/C(=C\CCC(C=O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)/C(=O)O
Canonical Smiles
CC(=CCCC(C=O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O
Herb Alias Names
Isomasticadienonalic acidCHEBI:1917283,21-Dioxotirucalla-8,24E-dien-26-oic acid(E)-2-methyl-7-oxo-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid
Molecular Weight
468.7 g/mol
Molecular Formula
C30H44O4
Molecular Formula
C30H44O4
Num Rotatable Bonds
6