Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36389
- Core Entity Id
- 43641
- Source Entity Count
- 1
- Preferred Name
- Vertine
- Name En
- Pubchem Id
- 5315204
- Smiles Canonical
- COC1=C(C=C2C(=C1)C3CC(CC4N3CCCC4)OC(=O)C=CC5=CC2=C(C=C5)O)OC
- Molecular Formula
- C26H29NO5
- Molecular Weight
- 435.5200
- Inchikey
- WCZWUYYJZVBKDZ-VMSBZHFZSA-N
- Inchi
- InChI=1S/C26H29NO5/c1-30-24-14-19-20(15-25(24)31-2)22-13-18(12-17-5-3-4-10-27(17)22)32-26(29)9-7-16-6-8-23(28)21(19)11-16/h6-9,11,14-15,17-18,22,28H,3-5,10,12-13H2,1-2H3/b9-7-/t17-,18+,22+/m1/s1
- Isomeric Smiles
- COC1=C(C=C2C(=C1)[C@@H]3C[C@H](C[C@@H]4N3CCCC4)OC(=O)/C=C\C5=CC2=C(C=C5)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.7044
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vertine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vertine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vertine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
vertine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-VERTINE
Role
alias
Source
HERB_v2
Preferred
No
Name
10308-13-1
Role
alias
Source
HERB_v2
Preferred
No
Name
10308-13-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cryogenine
Role
alias
Source
HERB_v2
Preferred
No
Name
Cryogenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cryogenine (alkaloid)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cryogenine (alkaloid)
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 272693
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 272693
Role
alias
Source
HERB_v2
Preferred
No
Name
OR77C8W8TA
Role
alias
Source
HERB_v2
Preferred
No
Name
OR77C8W8TA
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-OR77C8W8TA
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-OR77C8W8TA
Role
alias
Source
itcmdb_public
Preferred
No
Name
VERTINE, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vertinealkaloid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vertinealkaloid
Role
alias
Source
HERB_v2
Preferred
No
Name
福瑞紫薇;敌克冬;黄薇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FU RUI ZI WEI;DI KE DONG;HUANG WEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Faurie Crapemyrtle*;Swamp Loosestrife;Myrtleleaf Heimia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-VERTINE10308-13-1CryogenineCryogenine (alkaloid)NSC 272693OR77C8W8TAUNII-OR77C8W8TAVERTINE, (+)-Vertinealkaloid福瑞紫薇;敌克冬;黄薇FU RUI ZI WEI;DI KE DONG;HUANG WEIFaurie Crapemyrtle*;Swamp Loosestrife;Myrtleleaf Heimia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047872
Npass
NPC241704
Tcmid
22417
Tcm Id
19824206
Pub Chem
5315204
Tcmbank
TCMBANKIN026407TCMBANKIN050902
Etcm Ingredient
Vertine
Itcmdb Generated
ITX-INGREDIENT-4D049C43B212ITX-INGREDIENT-C526A7A81641
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H29NO5/c1-30-24-14-19-20(15-25(24)31-2)22-13-18(12-17-5-3-4-10-27(17)22)32-26(29)9-7-16-6-8-23(28)21(19)11-16/h6-9,11,14-15,17-18,22,28H,3-5,10,12-13H2,1-2H3/b9-7-/t17-,18+,22+/m1/s1
Mol Wt
435.5200000000001
Smiles
COC1=C(C=C2C(=C1)C3CC(CC4N3CCCC4)OC(=O)C=CC5=CC2=C(C=C5)O)OC
Mol Log P
4.704400000000006
In Ch Ikey
WCZWUYYJZVBKDZ-VMSBZHFZSA-N
Tcm Name
福瑞紫薇;敌克冬;黄薇
Tcm Name2
FU RUI ZI WEI;DI KE DONG;HUANG WEI
Mol2 Path
/TCM_database/2003_3d_all/8850.mol2
Reference
661
Num Hdonors
1
Tcm Name En
Faurie Crapemyrtle*;Swamp Loosestrife;Myrtleleaf Heimia
Drug Likeness
0.69
Num Hacceptors
6
Isomeric Smiles
COC1=C(C=C2C(=C1)[C@@H]3C[C@H](C[C@@H]4N3CCCC4)OC(=O)/C=C\C5=CC2=C(C=C5)O)OC
Canonical Smiles
COC1=C(C=C2C(=C1)C3CC(CC4N3CCCC4)OC(=O)C=CC5=CC2=C(C=C5)O)OC
Herb Alias Names
Cryogenine10308-13-1VertinealkaloidCryogenine (alkaloid)OR77C8W8TANSC 272693UNII-OR77C8W8TA(+)-VERTINEVERTINE, (+)-
Molecular Weight
435.200
Molecular Weight
435.5 g/mol
Molecular Formula
C26H29NO5
Molecular Formula
C26H29NO5
Molecular Formula
C26H29NO5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.964
Quantitative Estimate Of Drug Likeness（Qed）
0.690