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
- 17194
- Core Entity Id
- 22282
- Source Entity Count
- 1
- Preferred Name
- Dihydrooxolucidine a
- Name En
- Pubchem Id
- 100927037
- Smiles Canonical
- CC1CC2CC3C(CCC(N3)CC4CC(CC5C4CCCN5C(=O)C)C)(C6CC2C(C1)N(C6)C)O
- Molecular Formula
- C30H51N3O2
- Molecular Weight
- 485.7570
- Inchikey
- RUKJFUNEPHWKAK-KAYRCUDHSA-N
- Inchi
- InChI=1S/C30H51N3O2/c1-18-11-22-15-29-30(35,23-16-26(22)27(12-18)32(4)17-23)8-7-24(31-29)14-21-10-19(2)13-28-25(21)6-5-9-33(28)20(3)34/h18-19,21-29,31,35H,5-17H2,1-4H3/t18-,19+,21-,22+,23+,24-,25-,26-,27+,28+,29+,30+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@H]2C[C@H]3[C@](CC[C@@H](N3)C[C@H]4C[C@@H](C[C@H]5[C@@H]4CCCN5C(=O)C)C)([C@H]6C[C@H]2[C@H](C1)N(C6)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.2877
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydrooxolucidine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydrooxolucidine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dihydrooxolucidine a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023949
Npass
NPC206578
Tcmid
5686
Pub Chem
100927037
Tcmbank
TCMBANKIN044413
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H51N3O2/c1-18-11-22-15-29-30(35,23-16-26(22)27(12-18)32(4)17-23)8-7-24(31-29)14-21-10-19(2)13-28-25(21)6-5-9-33(28)20(3)34/h18-19,21-29,31,35H,5-17H2,1-4H3/t18-,19+,21-,22+,23+,24-,25-,26-,27+,28+,29+,30+/m1/s1
Mol Wt
485.7570000000004
Smiles
CC1CC2CC3C(CCC(N3)CC4CC(CC5C4CCCN5C(=O)C)C)(C6CC2C(C1)N(C6)C)O
Mol Log P
4.287700000000005
In Ch Ikey
RUKJFUNEPHWKAK-KAYRCUDHSA-N
Mol2 Path
/TCM_database/2007_3d_all/05687.mol2
Reference
3927
Num Hdonors
2
Drug Likeness
0.613
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1C[C@H]2C[C@H]3[C@](CC[C@@H](N3)C[C@H]4C[C@@H](C[C@H]5[C@@H]4CCCN5C(=O)C)C)([C@H]6C[C@H]2[C@H](C1)N(C6)C)O
Canonical Smiles
CC1CC2CC3C(CCC(N3)CC4CC(CC5C4CCCN5C(=O)C)C)(C6CC2C(C1)N(C6)C)O
Molecular Weight
485.7 g/mol
Molecular Formula
C30H51N3O2
Molecular Formula
C30H51N3O2
Num Rotatable Bonds
2