ITCMDBv1
IngredientID 32618

Sarcovaging a

C28H48N2O3

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32618
Core Entity Id
39446
Source Entity Count
1
Preferred Name
Sarcovaging a
Name En
Pubchem Id
5321126
Smiles Canonical
[C@@]1([H])(O[H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]2 3[H])[C@@]3([H])C([H])([H])C4([H])[H])[C@]4([H])[C@@]([H])(O[H])[C@@]1([H])N([H])C(=O)\C(=C([H])\C([H])([H])[H])\C([H])([H])[H]
Molecular Formula
C28H48N2O3
Molecular Weight
460.7030
Inchikey
DYGGJZQCTQNOMK-VLBQUPBISA-N
Inchi
InChI=1S/C28H48N2O3/c1-8-16(2)26(33)29-24-23(31)15-28(5)21-13-14-27(4)19(17(3)30(6)7)11-12-20(27)18(21)9-10-22(28)25(24)32/h8,17-25,31-32H,9-15H2,1-7H3,(H,29,33)/b16-8+/t17?,18?,19?,20?,21?,22?,23-,24-,25+,27?,28?/m0/s1
Isomeric Smiles
C/C=C(\C)/C(=O)N[C@H]1[C@H](CC2(C([C@H]1O)CCC3C2CCC4(C3CCC4C(C)N(C)C)C)C)O
Cas Id
Ob Score
27.3710
Mol Logp
3.9880
Num H Donors
3
Num H Acceptors
4
Num Rotatable Bonds
4
Drug Likeness
0.5550
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Sarcovaging A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sarcovaging A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sarcovaging A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sarcovaging a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sarcovaging a
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
(E)-N-[(2S,3S,4R)-17-[1-(dimethylamino)ethyl]-2,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT083
Role
alias
Source
TCMBank
Preferred
No
Name
sarcovaging a
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

海南野山花HAI NAN YE SHAN HUAHainan Sarcococca(E)-N-[(2S,3S,4R)-17-[1-(dimethylamino)ethyl]-2,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamideAC1NT083

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043154
Npass
NPC122601
Tcmid
25335
Tcmsp
MOL005618
Sym Map
SMIT07347SMIT18833
Pub Chem
5321126
Tcmbank
TCMBANKIN041809
Etcm Ingredient
Sarcovaging A
Itcmdb Generated
ITX-INGREDIENT-16CB61368C41

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H48N2O3/c1-8-16(2)26(33)29-24-23(31)15-28(5)21-13-14-27(4)19(17(3)30(6)7)11-12-20(27)18(21)9-10-22(28)25(24)32/h8,17-25,31-32H,9-15H2,1-7H3,(H,29,33)/b16-8+/t17?,18?,19?,20?,21?,22?,23-,24-,25+,27?,28?/m0/s1
Mol Wt
460.7030000000003
Smiles
[C@@]1([H])(O[H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]2 3[H])[C@@]3([H])C([H])([H])C4([H])[H])[C@]4([H])[C@@]([H])(O[H])[C@@]1([H])N([H])C(=O)\C(=C([H])\C([H])([H])[H])\C([H])([H])[H]
Mol Log P
3.988000000000004
Version
v1,v2
In Ch Ikey
DYGGJZQCTQNOMK-VLBQUPBISA-N
Ob Score
27.37095827.3709581127.371
Suppress
1
Tcm Name
海南野山花
Tcm Name2
HAI NAN YE SHAN HUA
Mol2 Path
/TCM_database/2003_3d_all/7521.mol2
Reference
399
Num Hdonors
3
Tcm Name En
Hainan Sarcococca
Drug Likeness
0.555
Num Hacceptors
4
Isomeric Smiles
C/C=C(\C)/C(=O)N[C@H]1[C@H](CC2(C([C@H]1O)CCC3C2CCC4(C3CCC4C(C)N(C)C)C)C)O
Molecule Weight
460.78
Canonical Smiles
CC=C(C)C(=O)NC1C(CC2(C(C1O)CCC3C2CCC4(C3CCC4C(C)N(C)C)C)C)O
Molecular Weight
460.370
Molecular Weight
460.78
Molecular Formula
C28H48N2O3
Molecular Formula
C28H48N2O3
Molecular Formula
C28H48N2O3
Num Rotatable Bonds
4
Link Ingredient Id
7347.0
Fda Maximum Daily Dose (Fdamdd)
0.114
Quantitative Estimate Of Drug Likeness（Qed）
0.555