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
- 22001
- Core Entity Id
- 27639
- Source Entity Count
- 1
- Preferred Name
- Ichangensin
- Name En
- Pubchem Id
- 101592373
- Smiles Canonical
- CC1(C2CC(=O)C3(C(C2(C(O1)(C)O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C
- Molecular Formula
- C25H32O7
- Molecular Weight
- 444.5240
- Inchikey
- AOULXGJOCGWMQS-IIBBENGESA-N
- Inchi
- InChI=1S/C25H32O7/c1-20(2)15-11-16(26)23(5)14(22(15,4)24(6,28)32-20)7-9-21(3)17(13-8-10-29-12-13)30-19(27)18-25(21,23)31-18/h8,10,12,14-15,17-18,28H,7,9,11H2,1-6H3/t14-,15+,17+,18-,21+,22-,23+,24+,25-/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)C(O[C@]4(C)O)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5503
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ichangensin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ichangensin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ichangensin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029969
Npass
NPC10651
Tcmid
10956
Pub Chem
101592373
Tcmbank
TCMBANKIN041126
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H32O7/c1-20(2)15-11-16(26)23(5)14(22(15,4)24(6,28)32-20)7-9-21(3)17(13-8-10-29-12-13)30-19(27)18-25(21,23)31-18/h8,10,12,14-15,17-18,28H,7,9,11H2,1-6H3/t14-,15+,17+,18-,21+,22-,23+,24+,25-/m1/s1
Mol Wt
444.5240000000002
Smiles
CC1(C2CC(=O)C3(C(C2(C(O1)(C)O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C
Mol Log P
3.550300000000003
In Ch Ikey
AOULXGJOCGWMQS-IIBBENGESA-N
Mol2 Path
/TCM_database/2007_3d_all/10958.mol2
Reference
3532
Num Hdonors
1
Drug Likeness
0.522
Num Hacceptors
7
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)C(O[C@]4(C)O)(C)C)C
Canonical Smiles
CC1(C2CC(=O)C3(C(C2(C(O1)(C)O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C
Molecular Weight
444.5 g/mol
Molecular Formula
C25H32O7
Molecular Formula
C25H32O7
Num Rotatable Bonds
1