Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 633
- Core Entity Id
- 3897
- Source Entity Count
- 1
- Preferred Name
- 2,3-seco-3-oxours-12-en-2-oicacid
- Name En
- Pubchem Id
- 10884954
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC(C4(C)CC(=O)O)C(C)(C)C=O)C)C2C1C)C)C
- Molecular Formula
- C30H48O3
- Molecular Weight
- 456.7110
- Inchikey
- CNGWRHCWQIHNMP-IPQOMUISSA-N
- Inchi
- InChI=1S/C30H48O3/c1-19-11-13-27(5)15-16-29(7)21(25(27)20(19)2)9-10-23-28(6,17-24(32)33)22(26(3,4)18-31)12-14-30(23,29)8/h9,18-20,22-23,25H,10-17H2,1-8H3,(H,32,33)/t19-,20+,22+,23-,25+,27-,28+,29-,30-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]([C@]4(C)CC(=O)O)C(C)(C)C=O)C)[C@@H]2[C@H]1C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.5437
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Seco-3-oxours-12-en-2-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-seco-3-oxours-12-en-2-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-seco-3-oxours-12-en-2-oicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-seco-3-oxours-12-en-2-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2,3-Seco-3-oxours-12-en-2-oic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004172
Tcmid
19617
Pub Chem
10884954
Tcmbank
TCMBANKIN008824
Etcm Ingredient
2,3-Seco-3-oxours-12-en-2-oic acid
Itcmdb Generated
ITX-INGREDIENT-A2180D18B39C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O3/c1-19-11-13-27(5)15-16-29(7)21(25(27)20(19)2)9-10-23-28(6,17-24(32)33)22(26(3,4)18-31)12-14-30(23,29)8/h9,18-20,22-23,25H,10-17H2,1-8H3,(H,32,33)/t19-,20+,22+,23-,25+,27-,28+,29-,30-/m1/s1
Mol Wt
456.7110000000002
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC(C4(C)CC(=O)O)C(C)(C)C=O)C)C2C1C)C)C
Mol Log P
7.543700000000008
In Ch Ikey
CNGWRHCWQIHNMP-IPQOMUISSA-N
Num Hdonors
1
Drug Likeness
0.351
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]([C@]4(C)CC(=O)O)C(C)(C)C=O)C)[C@@H]2[C@H]1C)C)C
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC(C4(C)CC(=O)O)C(C)(C)C=O)C)C2C1C)C)C
Molecular Weight
456.360
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.354
Quantitative Estimate Of Drug Likeness（Qed）
0.351