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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38873
- Core Entity Id
- 68476
- Source Entity Count
- 1
- Preferred Name
- 16beta-hydroxycardiopetaline
- Name En
- Pubchem Id
- 102511299
- Smiles Canonical
- CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)O)O)O)C
- Molecular Formula
- C21H33NO4
- Molecular Weight
- 363.4980
- Inchikey
- UMENVHXIPMXIRD-AKTDKUJDSA-N
- Inchi
- InChI=1S/C21H33NO4/c1-3-22-9-19(2)5-4-15(24)21-11-6-10-13(23)8-20(26,16(11)17(10)25)12(18(21)22)7-14(19)21/h10-18,23-26H,3-9H2,1-2H3/t10-,11-,12+,13+,14-,15+,16-,17+,18-,19+,20+,21-/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.5965
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
16beta-hydroxycardiopetaline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
16beta-hydroxycardiopetaline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001831
Npass
NPC264799
Tcmid
9894
Pub Chem
102511299
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H33NO4/c1-3-22-9-19(2)5-4-15(24)21-11-6-10-13(23)8-20(26,16(11)17(10)25)12(18(21)22)7-14(19)21/h10-18,23-26H,3-9H2,1-2H3/t10-,11-,12+,13+,14-,15+,16-,17+,18-,19+,20+,21-/m1/s1
Mol Wt
363.498
Mol Log P
0.5965000000000001
In Ch Ikey
UMENVHXIPMXIRD-AKTDKUJDSA-N
Num Hdonors
4
Drug Likeness
0.548
Num Hacceptors
5
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)O)O)O)C
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)O)O)O)C
Molecular Formula
C21H33NO4
Num Rotatable Bonds
1