Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16528
- Core Entity Id
- 21540
- Source Entity Count
- 1
- Preferred Name
- Delafrine
- Name En
- Pubchem Id
- 101189431
- Smiles Canonical
- CC1CCC2C(C3C(CC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)O)C
- Molecular Formula
- C27H45NO3
- Molecular Weight
- 431.6610
- Inchikey
- DRFSPDBMXZHMAP-BRYVYBRZSA-N
- Inchi
- InChI=1S/C27H45NO3/c1-14-4-5-23-15(2)26-20(13-28(23)12-14)17-9-21-19(18(17)10-25(26)31)11-24(30)22-8-16(29)6-7-27(21,22)3/h14-26,29-31H,4-13H2,1-3H3/t14?,15-,16-,17+,18+,19-,20-,21-,22+,23?,24+,25-,26+,27+/m0/s1
- Isomeric Smiles
- C[C@@H]1[C@H]2[C@H](C[C@@H]3[C@H]([C@@H]2CN4C1CCC(C4)C)C[C@H]5[C@H]3C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)O
- Cas Id
- 119766-89-1
- Ob Score
- Mol Logp
- 3.5340
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Delafrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Delafrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delafrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delafrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
西贝母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI BEI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Crown Imperial
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
西贝母XI BEI MUCrown Imperial
Cross References
Trusted external identifiers retained for this final record.
Cas
119766-89-1
Herb
HBIN023104
Npass
NPC84795
Tcmid
4989
Tcm Id
5084
Pub Chem
101189431
Tcmbank
TCMBANKIN050026
Etcm Ingredient
Delafrine
Itcmdb Generated
ITX-INGREDIENT-8D12E5129022
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H45NO3/c1-14-4-5-23-15(2)26-20(13-28(23)12-14)17-9-21-19(18(17)10-25(26)31)11-24(30)22-8-16(29)6-7-27(21,22)3/h14-26,29-31H,4-13H2,1-3H3/t14?,15-,16-,17+,18+,19-,20-,21-,22+,23?,24+,25-,26+,27+/m0/s1
Mol Wt
431.6610000000002
Cas Id
119766-89-1
Mol Log P
3.534000000000003
In Ch Ikey
DRFSPDBMXZHMAP-BRYVYBRZSA-N
Tcm Name
西贝母
Tcm Name2
XI BEI MU
Mol2 Path
/TCM_database/2007_3d_all/04990.mol2
Reference
4217
Num Hdonors
3
Tcm Name En
Crown Imperial
Drug Likeness
0.549
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1[C@H]2[C@H](C[C@@H]3[C@H]([C@@H]2CN4C1CCC(C4)C)C[C@H]5[C@H]3C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)O
Canonical Smiles
CC1CCC2C(C3C(CC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)O)C
Molecular Weight
431.340
Molecular Weight
431.65
Molecular Formula
C27H45NO3
Molecular Formula
C27H45NO3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.292
Quantitative Estimate Of Drug Likeness（Qed）
0.549