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
- 5797
- Core Entity Id
- 9631
- Source Entity Count
- 1
- Preferred Name
- 4alpha-dehydroxycrinamabine
- Name En
- Pubchem Id
- 398935
- Smiles Canonical
- C1CC2C3(CCN2CC4=CC5=C(C=C43)OCO5)C(C1O)O
- Molecular Formula
- C16H19NO4
- Molecular Weight
- 289.3310
- Inchikey
- DLYIURZCCWSUKD-MWNCTCPHSA-N
- Inchi
- InChI=1S/C16H19NO4/c18-11-1-2-14-16(15(11)19)3-4-17(14)7-9-5-12-13(6-10(9)16)21-8-20-12/h5-6,11,14-15,18-19H,1-4,7-8H2/t11-,14+,15-,16-/m0/s1
- Isomeric Smiles
- C1C[C@@H]2[C@@]3(CCN2CC4=CC5=C(C=C43)OCO5)[C@H]([C@H]1O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.7566
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-alpha-Dehydroxycrinamabine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4alpha-dehydroxycrinamabine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4alpha-dehydroxycrinamabine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4a-dehydroxycrinamabine
Role
alias
Source
HERB_v2
Preferred
No
Name
4a-dehydroxycrinamabine
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4467382
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4467382
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-709249
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC709249
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-alpha-Dehydroxycrinamabine4a-dehydroxycrinamabineCHEMBL4467382NSC-709249NSC709249
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010197
Npass
NPC68935
Tcmid
4981
Pub Chem
398935
Etcm Ingredient
4-alpha-Dehydroxycrinamabine
Itcmdb Generated
ITX-INGREDIENT-9CB42BC57A3F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H19NO4/c18-11-1-2-14-16(15(11)19)3-4-17(14)7-9-5-12-13(6-10(9)16)21-8-20-12/h5-6,11,14-15,18-19H,1-4,7-8H2/t11-,14+,15-,16-/m0/s1
Mol Wt
289.331
Mol Log P
0.7565999999999997
In Ch Ikey
DLYIURZCCWSUKD-MWNCTCPHSA-N
Num Hdonors
2
Drug Likeness
0.738
Num Hacceptors
5
Isomeric Smiles
C1C[C@@H]2[C@@]3(CCN2CC4=CC5=C(C=C43)OCO5)[C@H]([C@H]1O)O
Canonical Smiles
C1CC2C3(CCN2CC4=CC5=C(C=C43)OCO5)C(C1O)O
Herb Alias Names
4a-dehydroxycrinamabineCHEMBL4467382NSC709249NSC-709249
Molecular Weight
289.130
Molecular Formula
C16H19NO4
Molecular Formula
C16H19NO4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.916
Quantitative Estimate Of Drug Likeness（Qed）
0.738