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
- 22075
- Core Entity Id
- 27721
- Source Entity Count
- 1
- Preferred Name
- Impericine
- Name En
- Pubchem Id
- 101189430
- Smiles Canonical
- CC1CN2CC3C4CC5C(C4CC(C3C(C2C=C1)C)O)CC(C6C5(CCC(C6)O)C)O
- Molecular Formula
- C27H43NO3
- Molecular Weight
- 429.6450
- Inchikey
- BSHYJFKVJJHKEM-YHIXLZKYSA-N
- Inchi
- InChI=1S/C27H43NO3/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/h4-5,14-26,29-31H,6-13H2,1-3H3/t14-,15-,16-,17+,18+,19-,20-,21-,22+,23-,24+,25-,26+,27+/m0/s1
- Isomeric Smiles
- C[C@@H]1CN2C[C@H]3[C@@H]4C[C@H]5[C@H]([C@@H]4C[C@@H]([C@@H]3[C@H]([C@@H]2C=C1)C)O)C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3100
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Impericine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Impericine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Impericine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Impericine
Role
preferred
Source
TCMBank
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
Name
(20R,22S,25S)-5alpha-cevanin-23-ene-3beta,6beta,16beta-triol
Role
alias
Source
TCMBank
Preferred
No
Name
NS00094274
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094274
Role
alias
Source
HERB_v2
Preferred
No
Name
impericine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
西贝母XI BEI MUCrown Imperial(20R,22S,25S)-5alpha-cevanin-23-ene-3beta,6beta,16beta-triolNS00094274
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030061
Npass
NPC91639
Tcmid
11002
Tcm Id
10742107431074420201
Pub Chem
10118943010320454
Tcmbank
TCMBANKIN042571
Etcm Ingredient
Impericine
Itcmdb Generated
ITX-INGREDIENT-E054FC64158A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H43NO3/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/h4-5,14-26,29-31H,6-13H2,1-3H3/t14-,15-,16-,17+,18+,19-,20-,21-,22+,23-,24+,25-,26+,27+/m0/s1
Mol Wt
429.6450000000003
Mol Log P
3.310000000000003
In Ch Ikey
BSHYJFKVJJHKEM-YHIXLZKYSA-N
Tcm Name
西贝母
Tcm Name2
XI BEI MU
Mol2 Path
/TCM_database/2007_3d_all/11004.mol2
Reference
4217
Num Hdonors
3
Tcm Name En
Crown Imperial
Drug Likeness
0.517
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1CN2C[C@H]3[C@@H]4C[C@H]5[C@H]([C@@H]4C[C@@H]([C@@H]3[C@H]([C@@H]2C=C1)C)O)C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O
Canonical Smiles
CC1CN2CC3C4CC5C(C4CC(C3C(C2C=C1)C)O)CC(C6C5(CCC(C6)O)C)O
Herb Alias Names
NS00094274
Molecular Weight
429.320
Molecular Weight
429.6 g/mol
Molecular Formula
C27H43NO3
Molecular Formula
C27H43NO3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.901
Quantitative Estimate Of Drug Likeness（Qed）
0.517