ITCMDBv1
IngredientID 37702

Cyclopamine

C27H41NO2

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 1Herb: 11Ingredient: 1Reference: 9Target: 14Links: 36
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37702
Core Entity Id
58023
Source Entity Count
1
Preferred Name
Cyclopamine
Name En
Pubchem Id
442972
Smiles Canonical
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C(=C(C([H])([H])[H])[C@@]4(O[C@]([H])(C([H])([H])[C@@](C([H])([H])[H])([H])C([H])([H])N5[H])[C@]5([H])[C @@]4(C([H])([H])[H])[H])C([H])([H])C6([H])[H])[C@]36[H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula
C27H41NO2
Molecular Weight
411.6300
Inchikey
QASFUMOKHFSJGL-LAFRSMQTSA-N
Inchi
InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,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]5CC4=C3C)C)O)C)NC1
Cas Id
Ob Score
55.4217
Mol Logp
5.0019
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.5510
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
11-Deoxojervine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11-Deoxojervine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
11-deoxojervine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
11-deoxojervine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclopamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyclopamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclopamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclopamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cyclopamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
白藜芦; 加州藜芦; 藜芦;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI LI LU; JIA ZHOU LI LU; LI LU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BIack FaIseheIIebore
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
White Falsehellebore; Californian Falsehellebore*; Black Falsehellebore;
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
11-Deoxojervine
Role
alias
Source
HERB_v2
Preferred
No
Name
11-Deoxojervine
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-Deoxyjervine
Role
alias
Source
HERB_v2
Preferred
No
Name
11-Deoxyjervine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4449-51-8
Role
alias
Source
HERB_v2
Preferred
No
Name
4449-51-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CYCLOPAMINE
Role
alias
Source
HERB_v2
Preferred
No
Name
CYCLOPAMINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID6043709
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID6043709
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3505
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 3505
Role
alias
Source
itcmdb_public
Preferred
No
Name
Jervine, 11-deoxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Jervine, 11-deoxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-ZH658AJ192
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-ZH658AJ192
Role
alias
Source
HERB_v2
Preferred
No
Name
ZH658AJ192
Role
alias
Source
HERB_v2
Preferred
No
Name
ZH658AJ192
Role
alias
Source
itcmdb_public
Preferred
No
Name
[3H]-Cyclopamine
Role
alias
Source
HERB_v2
Preferred
No
Name
[3H]-Cyclopamine
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

11-Deoxojervine白藜芦; 加州藜芦; 藜芦;BAI LI LU; JIA ZHOU LI LU; LI LUBIack FaIseheIIeboreWhite Falsehellebore; Californian Falsehellebore*; Black Falsehellebore;11-Deoxyjervine4449-51-8DTXSID6043709HSDB 3505Jervine, 11-deoxo-UNII-ZH658AJ192ZH658AJ192[3H]-Cyclopamine

Cross References

Trusted external identifiers retained for this final record.

Cas
4449-51-8
Herb
HBIN000389HBIN022330
Npass
NPC128638NPC304646
Tcmid
308634521
Tcmsp
MOL009027
Sym Map
SMIT10216SMIT14866
Tcm Id
22288
Pub Chem
442972
Tcmbank
TCMBANKIN026502TCMBANKIN054858TCMBANKIN060429
Etcm Ingredient
11-DeoxojervineCyclopamine
Itcmdb Generated
ITX-INGREDIENT-0D96F789AD9BITX-INGREDIENT-2279E6A24777ITX-INGREDIENT-698A5CB60DDDITX-INGREDIENT-E3A4900CDD72

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1
Mol Wt
411.6300000000002
Smiles
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C(=C(C([H])([H])[H])[C@@]4(O[C@]([H])(C([H])([H])[C@@](C([H])([H])[H])([H])C([H])([H])N5[H])[C@]5([H])[C @@]4(C([H])([H])[H])[H])C([H])([H])C6([H])[H])[C@]36[H])C([H])([H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C(=C(C([H])([H])[H])[C@]4([C@@](C([H])([H])[H])([H])[C@]([H])(N([H])C([H])([H])[C@@]([H])(C([H])([H])[H] )C5([H])[H])[C@]5([H])O4)C([H])([H])C6([H])[H])[C@]36[H])C([H])([H])[C@@]1([H])O[H]CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1
Mol Log P
5.001900000000005
Version
v1,v2
In Ch Ikey
QASFUMOKHFSJGL-LAFRSMQTSA-N
Ob Score
55.4217255.4217200255.422
Suppress
1
Tcm Name
白藜芦; 加州藜芦; 藜芦; 藜芦
Tcm Name2
BAI LI LU; JIA ZHOU LI LU; LI LULI LU
Mol2 Path
/TCM_database/2003_3d_all/1846.mol2/TCM_database/2003_3d_all/2158.mol2
Reference
66, 658, 1521
Num Hdonors
2
Tcm Name En
BIack FaIseheIIeboreWhite Falsehellebore; Californian Falsehellebore*; Black Falsehellebore;
Drug Likeness
0.551
Num Hacceptors
3
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]5CC4=C3C)C)O)C)NC1
Molecule Weight
411.69
Canonical Smiles
CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1
Herb Alias Names
CYCLOPAMINE4449-51-811-DeoxyjervineJervine, 11-deoxo-[3H]-CyclopamineUNII-ZH658AJ192DTXSID6043709HSDB 3505ZH658AJ192
Molecular Weight
411.310
Molecular Weight
411.6 g/mol
Molecule Formula
C27H41NO2
Molecular Formula
C27H41NO2
Molecular Formula
C27H41NO2
Molecular Formula
C27H41NO2
Num Rotatable Bonds
0
Link Ingredient Id
10216.0
Fda Maximum Daily Dose (Fdamdd)
0.8290.904
Quantitative Estimate Of Drug Likeness（Qed）
0.551