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: 4Ingredient: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23241
- Core Entity Id
- 29017
- Source Entity Count
- 1
- Preferred Name
- Jervine
- Name En
- Pubchem Id
- 10098
- Smiles Canonical
- CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)NC1
- Molecular Formula
- C27H39NO3
- Molecular Weight
- 425.6130
- Inchikey
- CLEXYFLHGFJONT-DNMILWOZSA-N
- Inchi
- InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1
- Isomeric Smiles
- C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O)C)NC1
- Cas Id
- Ob Score
- Mol Logp
- 4.1809
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Jervine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Jervine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Jervine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
jervine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11-Ketocyclopamine
Role
alias
Source
HERB_v2
Preferred
No
Name
11-Ketocyclopamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
469-59-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
469-59-0
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-417-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-417-9
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 3502
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 3502
Role
alias
Source
itcmdb_public
Preferred
No
Name
Iervin
Role
alias
Source
HERB_v2
Preferred
No
Name
Iervin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Jerwiny
Role
alias
Source
HERB_v2
Preferred
No
Name
Jerwiny
Role
alias
Source
itcmdb_public
Preferred
No
Name
Jerwiny [Polish]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Jerwiny [Polish]
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 7520
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 7520
Role
alias
Source
HERB_v2
Preferred
No
Name
jervin
Role
alias
Source
HERB_v2
Preferred
No
Name
jervin
Role
alias
Source
itcmdb_public
Preferred
No
Name
绿藜芦;白藜芦;藜芦;毛叶藜芦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LV LI LU;BAI LI LU;LI LU;MAO YE LI LU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Green Falsehellebore;White Falsehellebore;Largeflower Falsehellebore
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
11-Ketocyclopamine469-59-0EINECS 207-417-9HSDB 3502IervinJerwinyJerwiny [Polish]NSC 7520jervin绿藜芦;白藜芦;藜芦;毛叶藜芦LV LI LU;BAI LI LU;LI LU;MAO YE LI LUGreen Falsehellebore;White Falsehellebore;Largeflower Falsehellebore
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031518
Npass
NPC96010
Tcmid
11863
Pub Chem
10098
Tcmbank
TCMBANKIN013015TCMBANKIN054863
Etcm Ingredient
Jervine
Itcmdb Generated
ITX-INGREDIENT-01E7D539E5A9ITX-INGREDIENT-B3108ECF0431
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1
Mol Wt
425.6130000000002
Smiles
CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)NC1
Mol Log P
4.180900000000003
In Ch Ikey
CLEXYFLHGFJONT-DNMILWOZSA-N
Tcm Name
绿藜芦;白藜芦;藜芦;毛叶藜芦
Tcm Name2
LV LI LU;BAI LI LU;LI LU;MAO YE LI LU
Mol2 Path
/TCM_database/2003_3d_all/4594.mol2
Reference
658
Num Hdonors
2
Tcm Name En
Green Falsehellebore;White Falsehellebore;Largeflower Falsehellebore
Drug Likeness
0.572
Num Hacceptors
4
Isomeric Smiles
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O)C)NC1
Canonical Smiles
CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5C(=O)C4=C3C)C)O)C)NC1
Herb Alias Names
469-59-0Jerwiny [Polish]JerwinyIervin11-KetocyclopaminejervinHSDB 3502NSC 7520EINECS 207-417-9
Molecular Weight
425.290
Molecular Weight
425.6 g/mol
Molecular Formula
C27H39NO3
Molecular Formula
C27H39NO3
Molecular Formula
C27H39NO3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.886
Quantitative Estimate Of Drug Likeness（Qed）
0.572