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
- 21561
- Core Entity Id
- 27151
- Source Entity Count
- 1
- Preferred Name
- Holafrine
- Name En
- Pubchem Id
- 5318064
- Smiles Canonical
- CC1C2CCC3C2(CN1)C(CC4C3CC=C5C4(CCC(C5)N(C)C)C)OC(=O)CC=C(C)C
- Molecular Formula
- C29H46N2O2
- Molecular Weight
- 454.6990
- Inchikey
- MDIHJZIBYXGUFH-MHWFGFPUSA-N
- Inchi
- InChI=1S/C29H46N2O2/c1-18(2)7-12-27(32)33-26-16-25-22(24-11-10-23-19(3)30-17-29(23,24)26)9-8-20-15-21(31(5)6)13-14-28(20,25)4/h7-8,19,21-26,30H,9-17H2,1-6H3/t19?,21-,22?,23+,24?,25?,26+,28-,29+/m0/s1
- Isomeric Smiles
- CC1[C@H]2CCC3[C@]2(CN1)[C@@H](CC4C3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)OC(=O)CC=C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.3454
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Holafrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Holafrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Holafrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
holafrine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029456
Npass
NPC79724
Tcmid
9577
Pub Chem
5318064
Tcmbank
TCMBANKIN031241
Etcm Ingredient
Holafrine
Itcmdb Generated
ITX-INGREDIENT-323D39F5927B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H46N2O2/c1-18(2)7-12-27(32)33-26-16-25-22(24-11-10-23-19(3)30-17-29(23,24)26)9-8-20-15-21(31(5)6)13-14-28(20,25)4/h7-8,19,21-26,30H,9-17H2,1-6H3/t19?,21-,22?,23+,24?,25?,26+,28-,29+/m0/s1
Mol Wt
454.6990000000003
Smiles
CC1C2CCC3C2(CN1)C(CC4C3CC=C5C4(CCC(C5)N(C)C)C)OC(=O)CC=C(C)C
Mol Log P
5.345400000000006
In Ch Ikey
MDIHJZIBYXGUFH-MHWFGFPUSA-N
Num Hdonors
1
Drug Likeness
0.459
Num Hacceptors
4
Isomeric Smiles
CC1[C@H]2CCC3[C@]2(CN1)[C@@H](CC4C3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)OC(=O)CC=C(C)C
Canonical Smiles
CC1C2CCC3C2(CN1)C(CC4C3CC=C5C4(CCC(C5)N(C)C)C)OC(=O)CC=C(C)C
Molecular Weight
454.360
Molecular Formula
C29H46N2O2
Molecular Formula
C29H46N2O2
Molecular Formula
C29H46N2O2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.826
Quantitative Estimate Of Drug Likeness（Qed）
0.459