ITCMDBv1
IngredientID 32616

Sarcovagine c

C29H48N2O3

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Herb: 1Ingredient: 1Target: 2Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32616
Core Entity Id
39444
Source Entity Count
1
Preferred Name
Sarcovagine c
Name En
Pubchem Id
25033601
Smiles Canonical
CC=C(C)C(=O)NC1CCC2(C(C1OC(=O)C)CCC3C2CCC4(C3CCC4C(C)NC)C)C
Molecular Formula
C29H48N2O3
Molecular Weight
472.7140
Inchikey
JGVUURLOQKRQKQ-ZLTQYVKSSA-N
Inchi
InChI=1S/C29H48N2O3/c1-8-17(2)27(33)31-25-14-16-29(6)23-13-15-28(5)21(18(3)30-7)11-12-22(28)20(23)9-10-24(29)26(25)34-19(4)32/h8,18,20-26,30H,9-16H2,1-7H3,(H,31,33)/b17-8+/t18-,20-,21+,22-,23-,24-,25-,26+,28+,29+/m0/s1
Isomeric Smiles
C/C=C(\C)/C(=O)N[C@H]1CC[C@]2([C@H]([C@H]1OC(=O)C)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)NC)C)C
Cas Id
Ob Score
Mol Logp
5.2458
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
5
Drug Likeness
0.4240
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Sarcovagine C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sarcovagine c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sarcovagine c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
海南野山花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI NAN YE SHAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hainan Sarcococca
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((3S,4R,5R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-((1S)-1-(methylamino)ethyl)-3-(((E)-2-methylbut-2-enoyl)amino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-4-yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-N-((1S,2R,5S,6R,7R,10S,11S,14S,15S)-6-(Acetyloxy)-14-((1S)-1-(dimethylamino)ethyl)-2,15-dimethyltetracyclo(8.7.0.0,.0,)heptadecan-5-yl)-2-methylbut-2-enimidate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-N-[(1S,2R,5S,6R,7R,10S,11S,14S,15S)-6-(Acetyloxy)-14-[(1S)-1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl]-2-methylbut-2-enimidate
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50272555
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50272555
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL504924
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL504924
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

海南野山花HAI NAN YE SHAN HUAHainan Sarcococca((3S,4R,5R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-((1S)-1-(methylamino)ethyl)-3-(((E)-2-methylbut-2-enoyl)amino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-4-yl) acetate(2E)-N-((1S,2R,5S,6R,7R,10S,11S,14S,15S)-6-(Acetyloxy)-14-((1S)-1-(dimethylamino)ethyl)-2,15-dimethyltetracyclo(8.7.0.0,.0,)heptadecan-5-yl)-2-methylbut-2-enimidate(2E)-N-[(1S,2R,5S,6R,7R,10S,11S,14S,15S)-6-(Acetyloxy)-14-[(1S)-1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl]-2-methylbut-2-enimidateBDBM50272555CHEMBL504924[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043152
Npass
NPC302609
Tcmid
19349
Pub Chem
25033601
Tcmbank
TCMBANKIN002194
Itcmdb Generated
ITX-INGREDIENT-758DC219CB3D

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C29H48N2O3/c1-8-17(2)27(33)31-25-14-16-29(6)23-13-15-28(5)21(18(3)30-7)11-12-22(28)20(23)9-10-24(29)26(25)34-19(4)32/h8,18,20-26,30H,9-16H2,1-7H3,(H,31,33)/b17-8+/t18-,20-,21+,22-,23-,24-,25-,26+,28+,29+/m0/s1
Mol Wt
472.7140000000003
Mol Log P
5.245800000000004
In Ch Ikey
JGVUURLOQKRQKQ-ZLTQYVKSSA-N
Tcm Name
海南野山花
Tcm Name2
HAI NAN YE SHAN HUA
Mol2 Path
/TCM_database/2007_3d_all/19364.mol2
Reference
399
Num Hdonors
2
Tcm Name En
Hainan Sarcococca
Drug Likeness
0.424
Num Hacceptors
4
Isomeric Smiles
C/C=C(\C)/C(=O)N[C@H]1CC[C@]2([C@H]([C@H]1OC(=O)C)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)NC)C)C
Canonical Smiles
CC=C(C)C(=O)NC1CCC2(C(C1OC(=O)C)CCC3C2CCC4(C3CCC4C(C)NC)C)C
Herb Alias Names
CHEMBL504924((3S,4R,5R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-((1S)-1-(methylamino)ethyl)-3-(((E)-2-methylbut-2-enoyl)amino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-4-yl) acetate(2E)-N-((1S,2R,5S,6R,7R,10S,11S,14S,15S)-6-(Acetyloxy)-14-((1S)-1-(dimethylamino)ethyl)-2,15-dimethyltetracyclo(8.7.0.0,.0,)heptadecan-5-yl)-2-methylbut-2-enimidate(2E)-N-[(1S,2R,5S,6R,7R,10S,11S,14S,15S)-6-(Acetyloxy)-14-[(1S)-1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl]-2-methylbut-2-enimidate[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetateBDBM50272555
Molecular Formula
C29H48N2O3
Num Rotatable Bonds
5