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: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29160
- Core Entity Id
- 35599
- Source Entity Count
- 1
- Preferred Name
- Parvistemonine
- Name En
- Parvistemonine
- Pubchem Id
- 101160221
- Smiles Canonical
- CC1CC(OC1=O)C2CCC3N2CCCCC3C4C(OC5C4OC(=O)C5C)C
- Molecular Formula
- C22H33NO5
- Molecular Weight
- 391.5080
- Inchikey
- NSVYJHREGGWCHW-FSDFIUDMSA-N
- Inchi
- InChI=1S/C22H33NO5/c1-11-10-17(27-21(11)24)16-8-7-15-14(6-4-5-9-23(15)16)18-13(3)26-19-12(2)22(25)28-20(18)19/h11-20H,4-10H2,1-3H3/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20+/m0/s1
- Isomeric Smiles
- C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCCC[C@@H]3[C@@H]4[C@@H](O[C@H]5[C@@H]4OC(=O)[C@H]5C)C
- Cas Id
- 131653-95-7
- Ob Score
- Mol Logp
- 2.5361
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6740
- Polar Surface Area
- 65.0000
- Molecular Volume
- 274.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Parvistemonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Parvistemonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
parvistemonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
parvistemonine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Cas
131653-95-7
Herb
HBIN038896
Npass
NPC187599
Tcm Id
2018
Pub Chem
101160221
Tcmbank
TCMBANKIN041511
Etcm Ingredient
parvistemonine
Itcmdb Generated
ITX-INGREDIENT-F87F052FF9A9
Attributes
Merged source attributes and domain-specific metadata.
Alog P
3
In Ch I
InChI=1S/C22H33NO5/c1-11-10-17(27-21(11)24)16-8-7-15-14(6-4-5-9-23(15)16)18-13(3)26-19-12(2)22(25)28-20(18)19/h11-20H,4-10H2,1-3H3/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20+/m0/s1
Mol Wt
391.5080000000001
Cas Id
131653-95-7
Smiles
CC1CC(OC1=O)C2CCC3N2CCCCC3C4C(OC5C4OC(=O)C5C)C
37 Flag
37
C Count
22
Mol Log P
2.5361
N Count
1
O Count
5
P Count
0
S Count
0
In Ch Ikey
NSVYJHREGGWCHW-FSDFIUDMSA-N
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/百部/对叶百部Stemona tuberosa Lour/Structure/parvistemonine.mol2
Reference
3409
Num Hdonors
0
Num H Donors
0
Drug Likeness
0.674
Num Hacceptors
6
Isomeric Smiles
C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCCC[C@@H]3[C@@H]4[C@@H](O[C@H]5[C@@H]4OC(=O)[C@H]5C)C
Num H Acceptors
6
Canonical Smiles
CC1CC(OC1=O)C2CCC3N2CCCCC3C4C(OC5C4OC(=O)C5C)C
Molecular Weight
391.240
Molecular Volume
274
Molecular Weight
391.5
Molecular Formula
C22H33NO5
Molecular Formula
C22H33NO5
Molecular Formula
C22H33NO5
Num Rotatable Bonds
2
Num Rotatable Bonds
2
Molecular Polar Surface Area
65
Fda Maximum Daily Dose (Fdamdd)
0.810
Quantitative Estimate Of Drug Likeness（Qed）
0.674