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
- 451
- Core Entity Id
- 3694
- Source Entity Count
- 1
- Preferred Name
- 2,3-dihydro-3beta-methoxyixocarpalactone a
- Name En
- Pubchem Id
- 101239132
- Smiles Canonical
- CC1C(C(=O)OC1C(C(C)(C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)OC)C)O5)C)O)O)O)C
- Molecular Formula
- C29H44O9
- Molecular Weight
- 536.6620
- Inchikey
- XXPLXMJONPLTJU-RKLQXBMUSA-N
- Inchi
- InChI=1S/C29H44O9/c1-12-13(2)25(34)37-21(12)24(33)28(5,35)22-17(30)10-16-14-9-20-29(38-20)23(32)18(36-6)11-19(31)27(29,4)15(14)7-8-26(16,22)3/h12-18,20-24,30,32-33,35H,7-11H2,1-6H3/t12-,13-,14-,15+,16+,17+,18+,20-,21-,22+,23+,24-,26+,27+,28-,29+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H](C(=O)O[C@H]1[C@H]([C@@](C)([C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)OC)C)O5)C)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.2217
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-dihydro-3beta-methoxyixocarpalactone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-dihydro-3beta-methoxyixocarpalactone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003989
Tcmid
5670
Pub Chem
101239132
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H44O9/c1-12-13(2)25(34)37-21(12)24(33)28(5,35)22-17(30)10-16-14-9-20-29(38-20)23(32)18(36-6)11-19(31)27(29,4)15(14)7-8-26(16,22)3/h12-18,20-24,30,32-33,35H,7-11H2,1-6H3/t12-,13-,14-,15+,16+,17+,18+,20-,21-,22+,23+,24-,26+,27+,28-,29+/m1/s1
Mol Wt
536.6620000000003
Mol Log P
1.2217
In Ch Ikey
XXPLXMJONPLTJU-RKLQXBMUSA-N
Num Hdonors
4
Drug Likeness
0.308
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1[C@H](C(=O)O[C@H]1[C@H]([C@@](C)([C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)OC)C)O5)C)O)O)O)C
Canonical Smiles
CC1C(C(=O)OC1C(C(C)(C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)OC)C)O5)C)O)O)O)C
Molecular Formula
C29H44O9
Num Rotatable Bonds
4