Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27440
- Core Entity Id
- 33686
- Source Entity Count
- 1
- Preferred Name
- Neorabdosin
- Name En
- Pubchem Id
- 101677688
- Smiles Canonical
- CC(=O)OC1C2C(C3CC(=O)C2(CO3)C4CCC5CC4(C1=O)C(C5=C)OC(=O)C)(C)C
- Molecular Formula
- C24H30O7
- Molecular Weight
- 430.4970
- Inchikey
- WBZYGUIOMZWQMI-HXLAKZHKSA-N
- Inchi
- InChI=1S/C24H30O7/c1-11-14-6-7-15-23(9-14,21(11)31-13(3)26)20(28)18(30-12(2)25)19-22(4,5)17-8-16(27)24(15,19)10-29-17/h14-15,17-19,21H,1,6-10H2,2-5H3/t14-,15-,17-,18+,19-,21-,23-,24-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1[C@H]2[C@]3(CO[C@@H](C2(C)C)CC3=O)[C@@H]4CC[C@@H]5C[C@@]4(C1=O)[C@@H](C5=C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.4054
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neorabdosin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neorabdosin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neorabdosin;novelrabdosin
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Neorabdosin;novelrabdosin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036723HBIN037462
Npass
NPC27540
Tcmid
1583937460
Pub Chem
101677688
Tcmbank
TCMBANKIN058998
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H30O7/c1-11-14-6-7-15-23(9-14,21(11)31-13(3)26)20(28)18(30-12(2)25)19-22(4,5)17-8-16(27)24(15,19)10-29-17/h14-15,17-19,21H,1,6-10H2,2-5H3/t14-,15-,17-,18+,19-,21-,23-,24-/m1/s1
Mol Wt
430.4970000000003
Smiles
CC(=O)OC1C2C(C3CC(=O)C2(CO3)C4CCC5CC4(C1=O)C(C5=C)OC(=O)C)(C)C
Mol Log P
2.4054
In Ch Ikey
WBZYGUIOMZWQMI-HXLAKZHKSA-N
Num Hdonors
0
Drug Likeness
0.49
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@H]1[C@H]2[C@]3(CO[C@@H](C2(C)C)CC3=O)[C@@H]4CC[C@@H]5C[C@@]4(C1=O)[C@@H](C5=C)OC(=O)C
Canonical Smiles
CC(=O)OC1C2C(C3CC(=O)C2(CO3)C4CCC5CC4(C1=O)C(C5=C)OC(=O)C)(C)C
Molecular Weight
430.5 g/mol
Molecular Formula
C24H30O7
Molecular Formula
C24H30O7
Num Rotatable Bonds
2