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
- 23836
- Core Entity Id
- 29678
- Source Entity Count
- 1
- Preferred Name
- Koelpinin c
- Name En
- Pubchem Id
- 101021049
- Smiles Canonical
- CC(C)C1CCC2=C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2=O)C)C)(C)C)O)C
- Molecular Formula
- C29H44O2
- Molecular Weight
- 424.6690
- Inchikey
- KLTLHPPOKSEAFC-AQWYDMDASA-N
- Inchi
- InChI=1S/C29H44O2/c1-17(2)18-8-9-19-21(30)16-29(7)20(25(18)19)10-11-23-27(5)14-13-24(31)26(3,4)22(27)12-15-28(23,29)6/h10,17-18,22-24,31H,8-9,11-16H2,1-7H3/t18-,22-,23+,24-,27-,28+,29+/m0/s1
- Isomeric Smiles
- CC(C)[C@@H]1CCC2=C1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2=O)C)C)(C)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 6.8779
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Koelpinin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Koelpinin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
koelpinin c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032225
Npass
NPC272555
Tcmid
12241
Pub Chem
101021049
Tcmbank
TCMBANKIN037978
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H44O2/c1-17(2)18-8-9-19-21(30)16-29(7)20(25(18)19)10-11-23-27(5)14-13-24(31)26(3,4)22(27)12-15-28(23,29)6/h10,17-18,22-24,31H,8-9,11-16H2,1-7H3/t18-,22-,23+,24-,27-,28+,29+/m0/s1
Mol Wt
424.6690000000003
Smiles
CC(C)C1CCC2=C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2=O)C)C)(C)C)O)C
Mol Log P
6.877900000000008
In Ch Ikey
KLTLHPPOKSEAFC-AQWYDMDASA-N
Mol2 Path
/TCM_database/2007_3d_all/12245.mol2
Reference
3912
Num Hdonors
1
Drug Likeness
0.498
Num Hacceptors
2
Isomeric Smiles
CC(C)[C@@H]1CCC2=C1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2=O)C)C)(C)C)O)C
Canonical Smiles
CC(C)C1CCC2=C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2=O)C)C)(C)C)O)C
Molecular Weight
424.7 g/mol
Molecular Formula
C29H44O2
Molecular Formula
C29H44O2
Num Rotatable Bonds
1