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
- 16503
- Core Entity Id
- 21513
- Source Entity Count
- 1
- Preferred Name
- Dehydroprotostemonine
- Name En
- Pubchem Id
- 10916702
- Smiles Canonical
- CC1CC(OC1=O)C2CCC3N2CCC=C4C3C(C(=C5C(=C(C(=O)O5)C)OC)O4)C
- Molecular Formula
- C23H29NO6
- Molecular Weight
- 415.4860
- Inchikey
- NYZQJBRFZJFPKA-VMXMYCJRSA-N
- Inchi
- InChI=1S/C23H29NO6/c1-11-10-17(29-22(11)25)14-7-8-15-18-12(2)20(28-16(18)6-5-9-24(14)15)21-19(27-4)13(3)23(26)30-21/h6,11-12,14-15,17-18H,5,7-10H2,1-4H3/b21-20-/t11-,12-,14-,15-,17-,18+/m0/s1
- Isomeric Smiles
- C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCC=C4[C@@H]3[C@@H](/C(=C/5\C(=C(C(=O)O5)C)OC)/O4)C
- Cas Id
- Ob Score
- Mol Logp
- 3.0299
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dehydroprotostemonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dehydroprotostemonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dehydroprotostemonine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023074
Npass
NPC302081
Tcmid
4963
Pub Chem
10916702
Tcmbank
TCMBANKIN037639
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H29NO6/c1-11-10-17(29-22(11)25)14-7-8-15-18-12(2)20(28-16(18)6-5-9-24(14)15)21-19(27-4)13(3)23(26)30-21/h6,11-12,14-15,17-18H,5,7-10H2,1-4H3/b21-20-/t11-,12-,14-,15-,17-,18+/m0/s1
Mol Wt
415.4860000000003
Smiles
CC1CC(OC1=O)C2CCC3N2CCC=C4C3C(C(=C5C(=C(C(=O)O5)C)OC)O4)C
Mol Log P
3.029900000000001
In Ch Ikey
NYZQJBRFZJFPKA-VMXMYCJRSA-N
Mol2 Path
/TCM_database/2007_3d_all/04964.mol2
Reference
3409
Num Hdonors
0
Drug Likeness
0.642
Num Hacceptors
7
Isomeric Smiles
C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCC=C4[C@@H]3[C@@H](/C(=C/5\C(=C(C(=O)O5)C)OC)/O4)C
Canonical Smiles
CC1CC(OC1=O)C2CCC3N2CCC=C4C3C(C(=C5C(=C(C(=O)O5)C)OC)O4)C
Molecular Weight
415.5 g/mol
Molecular Formula
C23H29NO6
Molecular Formula
C23H29NO6
Num Rotatable Bonds
2