ITCMDBv1
IngredientID 18998

Nsc733507

C30H48O5

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Herb: 12Ingredient: 1Target: 4Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18998
Core Entity Id
24295
Source Entity Count
1
Preferred Name
Nsc733507
Name En
Pubchem Id
12020560
Smiles Canonical
[C@@]12([H])[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])O1)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])([C@@](O[H])(C([H])([H])[H])[C@]([H ])(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]4(C(=O)O[H])C([H])([H])C5([H])[H])[C@@]56C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C3([H])[H])C2([H])[H]
Molecular Formula
C30H48O5
Molecular Weight
488.7090
Inchikey
OXVUXGFZHDKYLS-QUFHAEKXSA-N
Inchi
InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23-,26+,27-,28-,29-,30+/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]6[C@H](C5(C)C)OC(O6)(C)C)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
Cas Id
53155-25-2
Ob Score
11.5035
Mol Logp
5.1752
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.3590
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Euscaphic Acid 3,4-Monoacetonide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Euscaphic acid 3,4-monoacetonide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Euscaphic acid 3,4-monoacetonide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Euscaphic acid 3,4-monoacetonide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Euscaphic acid 3,4-monoacetonide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nsc733507
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nsc733507
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nsc733507
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
绢毛蔷薇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUAN MAO QIANG WEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FourpetaI Rose
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,5S,8R,9R,10S,14R,15R,17R,21S,23R)-9-hydroxy-1,2,8,9,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,5S,8R,9R,10S,14R,15R,17R,21S,23R)-9-hydroxy-1,2,8,9,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2alpha,3alpha)-2,3,19-trihydroxyurs-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2alpha,3alpha)-2,3,19-trihydroxyurs-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-O-Isopropylidenyl euscaphic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-O-Isopropylidenyl euscaphic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
220880-90-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
220880-90-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2alpha,3alpha,19alpha-Trihydroxyurs-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2alpha,3alpha,19alpha-Trihydroxyurs-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
53155-25-2
Role
alias
Source
HERB_v2
Preferred
No
Name
53155-25-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962312
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962312
Role
alias
Source
HERB_v2
Preferred
No
Name
Acuminatic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acuminatic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67914
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67914
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-69651
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-69651
Role
alias
Source
itcmdb_public
Preferred
No
Name
Euscaphic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Euscaphic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9583
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9583
Role
alias
Source
itcmdb_public
Preferred
No
Name
Jacarandic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Jacarandic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
LG23EX5V2J
Role
alias
Source
HERB_v2
Preferred
No
Name
LG23EX5V2J
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-733507
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-733507
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Euscaphic Acid 3,4-Monoacetonide绢毛蔷薇JUAN MAO QIANG WEIFourpetaI Rose(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(1R,2S,5S,8R,9R,10S,14R,15R,17R,21S,23R)-9-hydroxy-1,2,8,9,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxylic acid(2alpha,3alpha)-2,3,19-trihydroxyurs-12-en-28-oic acid2,3-O-Isopropylidenyl euscaphic acid220880-90-02alpha,3alpha,19alpha-Trihydroxyurs-12-en-28-oic acid53155-25-2AKOS032962312Acuminatic acidCHEBI:67914DA-69651Euscaphic acidFS-9583Jacarandic acidLG23EX5V2JNSC-733507

Cross References

Trusted external identifiers retained for this final record.

Cas
53155-25-2
Herb
HBIN026249HBIN037517
Npass
NPC158371NPC267525
Tcmid
25731257334157976567657
Tcmsp
MOL004175MOL008620
Sym Map
SMIT01011SMIT06139SMIT15366
Tcm Id
10578
Pub Chem
12020560471426
Tcmbank
TCMBANKIN011232
Etcm Ingredient
Euscaphic acid 3,4-monoacetonide
Itcmdb Generated
ITX-INGREDIENT-9EC91D6AD8C7ITX-INGREDIENT-DD0EA5C81B15

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23-,26+,27-,28-,29-,30+/m1/s1InChI=1S/C33H52O5/c1-19-12-15-33(26(34)35)17-16-30(7)20(24(33)32(19,9)36)10-11-23-29(6)18-21-25(38-28(4,5)37-21)27(2,3)22(29)13-14-31(23,30)8/h10,19,21-25,36H,11-18H2,1-9H3,(H,34,35)/t19-,21-,22+,23-,24-,25-,29+,30-,31-,32-,33+/m1/s1
Mol Wt
488.7090000000002528.7740000000003
Cas Id
53155-25-2
Smiles
[C@@]12([H])[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])O1)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])([C@@](O[H])(C([H])([H])[H])[C@]([H ])(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]4(C(=O)O[H])C([H])([H])C5([H])[H])[C@@]56C([H])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C3([H])[H])C2([H])[H]
Mol Log P
5.1752000000000066.973500000000008
Version
v1,v2
In Ch Ikey
OXVUXGFZHDKYLS-QUFHAEKXSA-NUKGZFGGRLJUNFM-LIOKCZDNSA-N
Ob Score
11.5035000811.50417.31817.31848908
Suppress
0
Tcm Name
绢毛蔷薇
Tcm Name2
JUAN MAO QIANG WEI
Mol2 Path
/TCM_database/2003_3d_all/3020.mol2
Reference
676
Num Hdonors
24
Tcm Name En
FourpetaI Rose
Drug Likeness
0.3590.382
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]6[C@H](C5(C)C)OC(O6)(C)C)C)C)[C@@H]2[C@]1(C)O)C)C(=O)OC[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
Molecule Weight
488.78528.85
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)OCC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC6C(C5(C)C)OC(O6)(C)C)C)C)C2C1(C)O)C)C(=O)O
Herb Alias Names
2,3-O-Isopropylidenyl euscaphic acid220880-90-0(1R,2S,5S,8R,9R,10S,14R,15R,17R,21S,23R)-9-hydroxy-1,2,8,9,15,19,19,22,22-nonamethyl-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacos-11-ene-5-carboxylic acidAKOS032962312FS-9583DA-69651
Molecular Weight
528.380
Molecule Formula
C33H52O5
Molecular Formula
C33H52O5
Molecular Formula
C33H52O5
Molecular Formula
C30H48O5C33H52O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.802
Quantitative Estimate Of Drug Likeness（Qed）
0.359