ITCMDBv1
IngredientID 36345

Veracevine

C27H43NO8

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36345
Core Entity Id
43592
Source Entity Count
1
Preferred Name
Veracevine
Name En
Pubchem Id
442986
Smiles Canonical
CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C1)O)OC6(C(CC7)O)O)C)O)O)O)(C)O
Molecular Formula
C27H43NO8
Molecular Weight
509.6400
Inchikey
MZHXYVMEVBEFAL-XXFAKQOHSA-N
Inchi
InChI=1S/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,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]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)O)O)C)O)O)O)(C)O
Cas Id
Ob Score
Mol Logp
-0.5259
Num H Donors
7
Num H Acceptors
9
Num Rotatable Bonds
0
Drug Likeness
0.2280
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Veracevine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Veracevine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Veracevine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
味精百合
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WEI JING BAI HE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Schoenocoulon officinale
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-1,10,11,12,14,22,23-heptol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-1,10,11,12,14,22,23-heptol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,9-epoxycevane-3beta,4beta,12,14,16beta,17,20-heptol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,9-epoxycevane-3beta,4beta,12,14,16beta,17,20-heptol
Role
alias
Source
HERB_v2
Preferred
No
Name
5876-23-3
Role
alias
Source
HERB_v2
Preferred
No
Name
5876-23-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9947
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9947
Role
alias
Source
HERB_v2
Preferred
No
Name
Cevane-3-beta,4-beta,12,14,16-beta,17,20-heptol, 4,9-epoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cevane-3-beta,4-beta,12,14,16-beta,17,20-heptol, 4,9-epoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Protocevin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Protocevin
Role
alias
Source
HERB_v2
Preferred
No
Name
Protocevine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Protocevine
Role
alias
Source
HERB_v2
Preferred
No
Name
U3QTV3Z77R
Role
alias
Source
itcmdb_public
Preferred
No
Name
U3QTV3Z77R
Role
alias
Source
HERB_v2
Preferred
No
Name
Veracevin
Role
alias
Source
HERB_v2
Preferred
No
Name
Veracevin
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

味精百合WEI JING BAI HESchoenocoulon officinale(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-1,10,11,12,14,22,23-heptol4,9-epoxycevane-3beta,4beta,12,14,16beta,17,20-heptol5876-23-3CHEBI:9947Cevane-3-beta,4-beta,12,14,16-beta,17,20-heptol, 4,9-epoxy-ProtocevinProtocevineU3QTV3Z77RVeracevin

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047798
Tcmid
22366
Pub Chem
442986
Tcmbank
TCMBANKIN039415

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27-/m0/s1
Mol Wt
509.6400000000003
Mol Log P
-0.5258999999999983
In Ch Ikey
MZHXYVMEVBEFAL-XXFAKQOHSA-N
Tcm Name
 味精百合
Tcm Name2
WEI JING BAI HE
Mol2 Path
/TCM_database/2007_3d_all/22382.mol2
Reference
658
Num Hdonors
7
Tcm Name En
Schoenocoulon officinale
Drug Likeness
0.228
Num Hacceptors
9
Isomeric Smiles
C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)O)O)C)O)O)O)(C)O
Canonical Smiles
CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C1)O)OC6(C(CC7)O)O)C)O)O)O)(C)O
Herb Alias Names
ProtocevineVeracevinProtocevin5876-23-3Cevane-3-beta,4-beta,12,14,16-beta,17,20-heptol, 4,9-epoxy-U3QTV3Z77RCHEBI:9947(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-1,10,11,12,14,22,23-heptol4,9-epoxycevane-3beta,4beta,12,14,16beta,17,20-heptol
Molecular Weight
509.6 g/mol
Molecular Formula
C27H43NO8
Num Rotatable Bonds
0