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
- 33911
- Core Entity Id
- 40890
- Source Entity Count
- 1
- Preferred Name
- Stemokerrin
- Name En
- Pubchem Id
- 101259882
- Smiles Canonical
- CCC(C1CCCC2N1CCC=C3C2C(C(=C4C(=C(C(=O)O4)OC)C)O3)C)O
- Molecular Formula
- C22H31NO5
- Molecular Weight
- 389.4920
- Inchikey
- NZXKRFOQRUEWSO-ONZNDFDGSA-N
- Inchi
- InChI=1S/C22H31NO5/c1-5-16(24)14-8-6-9-15-18-12(2)19(27-17(18)10-7-11-23(14)15)20-13(3)21(26-4)22(25)28-20/h10,12,14-16,18,24H,5-9,11H2,1-4H3/b20-19-/t12-,14+,15-,16+,18+/m0/s1
- Isomeric Smiles
- CC[C@H]([C@H]1CCC[C@@H]2N1CCC=C3[C@@H]2[C@@H](/C(=C/4\C(=C(C(=O)O4)OC)C)/O3)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.2393
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Stemokerrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stemokerrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
stemokerrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
stemokerrin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044769
Npass
NPC52180
Tcmid
20289
Pub Chem
101259882
Tcmbank
TCMBANKIN037790
Etcm Ingredient
stemokerrin
Itcmdb Generated
ITX-INGREDIENT-0FD5E9A05BA9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H31NO5/c1-5-16(24)14-8-6-9-15-18-12(2)19(27-17(18)10-7-11-23(14)15)20-13(3)21(26-4)22(25)28-20/h10,12,14-16,18,24H,5-9,11H2,1-4H3/b20-19-/t12-,14+,15-,16+,18+/m0/s1
Mol Wt
389.4920000000002
Smiles
CCC(C1CCCC2N1CCC=C3C2C(C(=C4C(=C(C(=O)O4)OC)C)O3)C)O
Mol Log P
3.239300000000002
In Ch Ikey
NZXKRFOQRUEWSO-ONZNDFDGSA-N
Mol2 Path
/TCM_database/2007_3d_all/20305.mol2
Reference
3409
Num Hdonors
1
Drug Likeness
0.748
Num Hacceptors
6
Isomeric Smiles
CC[C@H]([C@H]1CCC[C@@H]2N1CCC=C3[C@@H]2[C@@H](/C(=C/4\C(=C(C(=O)O4)OC)C)/O3)C)O
Canonical Smiles
CCC(C1CCCC2N1CCC=C3C2C(C(=C4C(=C(C(=O)O4)OC)C)O3)C)O
Molecular Weight
389.220
Molecular Weight
389.5 g/mol
Molecular Formula
C22H31NO5
Molecular Formula
C22H31NO5
Molecular Formula
C22H31NO5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.270
Quantitative Estimate Of Drug Likeness（Qed）
0.812