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
- 632
- Core Entity Id
- 3896
- Source Entity Count
- 1
- Preferred Name
- 2,3-seco-3-oxoolean-12-en-2-oicacid
- Name En
- Pubchem Id
- 11026860
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC(C4(C)CC(=O)O)C(C)(C)C=O)C)C2C1)C)C)C
- Molecular Formula
- C30H48O3
- Molecular Weight
- 456.7110
- Inchikey
- BUXSYCWKLKUTID-CFYIDONUSA-N
- Inchi
- InChI=1S/C30H48O3/c1-25(2)13-14-27(5)15-16-29(7)20(21(27)17-25)9-10-23-28(6,18-24(32)33)22(26(3,4)19-31)11-12-30(23,29)8/h9,19,21-23H,10-18H2,1-8H3,(H,32,33)/t21-,22-,23+,27+,28-,29+,30+/m0/s1
- Isomeric Smiles
- C[C@@]12CC[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]1CC(CC2)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.6878
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-seco-3-Oxoolean-12-en-2-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-seco-3-oxoolean-12-en-2-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-seco-3-oxoolean-12-en-2-oicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-seco-3-oxoolean-12-en-2-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2,3-seco-3-Oxoolean-12-en-2-oic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004171
Tcmid
19616
Pub Chem
11026860
Tcmbank
TCMBANKIN000266
Etcm Ingredient
2,3-seco-3-Oxoolean-12-en-2-oic acid
Itcmdb Generated
ITX-INGREDIENT-5CC23C1A3736
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O3/c1-25(2)13-14-27(5)15-16-29(7)20(21(27)17-25)9-10-23-28(6,18-24(32)33)22(26(3,4)19-31)11-12-30(23,29)8/h9,19,21-23H,10-18H2,1-8H3,(H,32,33)/t21-,22-,23+,27+,28-,29+,30+/m0/s1
Mol Wt
456.7110000000003
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC(C4(C)CC(=O)O)C(C)(C)C=O)C)C2C1)C)C)C
Mol Log P
7.687800000000008
In Ch Ikey
BUXSYCWKLKUTID-CFYIDONUSA-N
Num Hdonors
1
Drug Likeness
0.348
Num Hacceptors
2
Isomeric Smiles
C[C@@]12CC[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]1CC(CC2)(C)C)C
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC(C4(C)CC(=O)O)C(C)(C)C=O)C)C2C1)C)C)C
Molecular Weight
456.360
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.861
Quantitative Estimate Of Drug Likeness（Qed）
0.348