Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9251
- Core Entity Id
- 13450
- Source Entity Count
- 1
- Preferred Name
- Abamagenin
- Name En
- Pubchem Id
- 5315111
- Smiles Canonical
- CC1COC2(CC1C(Cl)Cl)C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)O)C)C)C
- Molecular Formula
- C28H42Cl2O4
- Molecular Weight
- 513.5460
- Inchikey
- CHKSBIWGMUSRLX-FKZRLAFPSA-N
- Inchi
- InChI=1S/C28H42Cl2O4/c1-14-13-33-28(12-19(14)25(29)30)15(2)24-22(34-28)11-21-18-6-5-16-9-17(31)10-23(32)27(16,4)20(18)7-8-26(21,24)3/h5,14-15,17-25,31-32H,6-13H2,1-4H3/t14?,15?,17-,18?,19?,20?,21?,22?,23-,24?,26?,27?,28?/m1/s1
- Isomeric Smiles
- CC1COC2(CC1C(Cl)Cl)C(C3C(O2)CC4C3(CCC5C4CC=C6C5([C@@H](C[C@@H](C6)O)O)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.7145
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Abamagenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Abamagenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
abamagenin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014214
Npass
NPC247556
Tcmid
1
Pub Chem
5315111
Tcmbank
TCMBANKIN032739
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H42Cl2O4/c1-14-13-33-28(12-19(14)25(29)30)15(2)24-22(34-28)11-21-18-6-5-16-9-17(31)10-23(32)27(16,4)20(18)7-8-26(21,24)3/h5,14-15,17-25,31-32H,6-13H2,1-4H3/t14?,15?,17-,18?,19?,20?,21?,22?,23-,24?,26?,27?,28?/m1/s1
Mol Wt
513.5460000000004
Smiles
CC1COC2(CC1C(Cl)Cl)C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)O)C)C)C
Mol Log P
5.714500000000008
In Ch Ikey
CHKSBIWGMUSRLX-FKZRLAFPSA-N
Num Hdonors
2
Drug Likeness
0.348
Num Hacceptors
4
Isomeric Smiles
CC1COC2(CC1C(Cl)Cl)C(C3C(O2)CC4C3(CCC5C4CC=C6C5([C@@H](C[C@@H](C6)O)O)C)C)C
Canonical Smiles
CC1COC2(CC1C(Cl)Cl)C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)O)C)C)C
Molecular Formula
C28H42Cl2O4
Molecular Formula
C28H42Cl2O4
Num Rotatable Bonds
1