Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13928
- Core Entity Id
- 18650
- Source Entity Count
- 1
- Preferred Name
- Catharosine
- Name En
- Pubchem Id
- 101686461
- Smiles Canonical
- CCC12C=CCN3C1C4(CC3)C(C(C2O)(C(=O)OC)O)N(C5=CC=CC=C45)C
- Molecular Formula
- C22H28N2O4
- Molecular Weight
- 384.4760
- Inchikey
- HVBGZKVTJLINJW-RLFCDOPRSA-N
- Inchi
- InChI=1S/C22H28N2O4/c1-4-20-10-7-12-24-13-11-21(16(20)24)14-8-5-6-9-15(14)23(2)17(21)22(27,18(20)25)19(26)28-3/h5-10,16-18,25,27H,4,11-13H2,1-3H3/t16-,17+,18+,20+,21+,22-/m0/s1
- Isomeric Smiles
- CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=CC=CC=C45)C
- Cas Id
- Ob Score
- Mol Logp
- 1.0619
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Catharosine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Catharosine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Catharosine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
catharosine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019958HBIN019964
Npass
NPC94079
Tcmid
4009442997
Pub Chem
101686461
Tcmbank
TCMBANKIN031873TCMBANKIN060742
Etcm Ingredient
Catharosine
Itcmdb Generated
ITX-INGREDIENT-FFE50108C6E8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28N2O4/c1-4-20-10-7-12-24-13-11-21(16(20)24)14-8-5-6-9-15(14)23(2)17(21)22(27,18(20)25)19(26)28-3/h5-10,16-18,25,27H,4,11-13H2,1-3H3/t16-,17+,18+,20+,21+,22-/m0/s1
Mol Wt
384.4760000000001
Smiles
CCC12C=CCN3C1C4(CC3)C(C(C2O)(C(=O)OC)O)N(C5=CC=CC=C45)C
Mol Log P
1.061899999999999
In Ch Ikey
HVBGZKVTJLINJW-RLFCDOPRSA-N
Num Hdonors
2
Drug Likeness
0.587
Num Hacceptors
6
Isomeric Smiles
CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=CC=CC=C45)C
Canonical Smiles
CCC12C=CCN3C1C4(CC3)C(C(C2O)(C(=O)OC)O)N(C5=CC=CC=C45)C
Molecular Weight
384.200
Molecular Weight
384.5 g/mol
Molecular Formula
C22H28N2O4
Molecular Formula
C22H28N2O4
Molecular Formula
C22H28N2O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.923
Quantitative Estimate Of Drug Likeness（Qed）
0.587