ITCMDBv1
IngredientID 34217

Sulfurenic acid

C31H50O4

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34217
Core Entity Id
41229
Source Entity Count
1
Preferred Name
Sulfurenic acid
Name En
Pubchem Id
11294714
Smiles Canonical
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])(C(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])( [H])[C@]2([H])O[H])[C@@]23C([H])([H])[H])=C3C([H])([H])C4([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]
Molecular Formula
C31H50O4
Molecular Weight
486.7370
Inchikey
XZEKQUYJGSOILA-JBDXZHTESA-N
Inchi
InChI=1S/C31H50O4/c1-18(2)19(3)9-10-20(27(34)35)23-17-26(33)31(8)22-11-12-24-28(4,5)25(32)14-15-29(24,6)21(22)13-16-30(23,31)7/h18,20,23-26,32-33H,3,9-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,25+,26+,29-,30-,31-/m1/s1
Isomeric Smiles
CC(C)C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O
Cas Id
Ob Score
Mol Logp
6.7606
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
6
Drug Likeness
0.3620
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Sulfurenic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sulfurenic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sulfurenic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sulfurenic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sulfurenic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sulfurenic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
阿里红
Role
TCM_name
Source
TCMBank
Preferred
No
Name
A LI HONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fornes OfficinaIis Sporophore
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3I(2),15I+/-)-3,15-Dihydroxy-24-methylenelanost-8-en-21-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3I(2),15I+/-)-3,15-Dihydroxy-24-methylenelanost-8-en-21-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1260-08-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
1260-08-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta,15alpha-Dihydroxy-24-methylene-5alpha-lanosta-8-ene-21-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta,15alpha-Dihydroxy-24-methylene-5alpha-lanosta-8-ene-21-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL519030
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL519030
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801187992
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801187992
Role
alias
Source
HERB_v2
Preferred
No
Name
Fomefficinic acid C
Role
alias
Source
TCMBank
Preferred
No
Name
Fomefficinic acid C
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL3749175
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3749175
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

阿里红A LI HONGFornes OfficinaIis Sporophore(2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid(3I(2),15I+/-)-3,15-Dihydroxy-24-methylenelanost-8-en-21-oic acid1260-08-83beta,15alpha-Dihydroxy-24-methylene-5alpha-lanosta-8-ene-21-oic acidCHEMBL519030DTXSID801187992Fomefficinic acid CSCHEMBL3749175

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN045138
Npass
NPC196876
Tcmid
25237
Sym Map
SMIT18812
Pub Chem
1129471420055038
Tcmbank
TCMBANKIN048348
Etcm Ingredient
Sulfurenic acid
Itcmdb Generated
ITX-INGREDIENT-9FEE17B9CB9A

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C31H50O4/c1-18(2)19(3)9-10-20(27(34)35)23-17-26(33)31(8)22-11-12-24-28(4,5)25(32)14-15-29(24,6)21(22)13-16-30(23,31)7/h18,20,23-26,32-33H,3,9-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,25+,26+,29-,30-,31-/m1/s1
Mol Wt
486.7370000000003
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])(C(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])( [H])[C@]2([H])O[H])[C@@]23C([H])([H])[H])=C3C([H])([H])C4([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]
Mol Log P
6.760600000000009
Version
v1,v2
In Ch Ikey
XZEKQUYJGSOILA-JBDXZHTESA-N
Suppress
0
Tcm Name
阿里红
Tcm Name2
A LI HONG
Mol2 Path
/TCM_database/2003_3d_all/7979.mol2
Reference
6
Num Hdonors
3
Tcm Name En
Fornes OfficinaIis Sporophore
Drug Likeness
0.362
Num Hacceptors
3
Isomeric Smiles
CC(C)C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O
Canonical Smiles
CC(C)C(=C)CCC(C1CC(C2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)O)C(=O)O
Herb Alias Names
1260-08-83beta,15alpha-Dihydroxy-24-methylene-5alpha-lanosta-8-ene-21-oic acid(2R)-2-[(3S,5R,10S,13R,14R,15S,17R)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acidCHEMBL519030SCHEMBL3749175DTXSID801187992(3I(2),15I+/-)-3,15-Dihydroxy-24-methylenelanost-8-en-21-oic acid
Molecular Weight
486.370
Molecular Weight
486.7 g/mol
Molecular Formula
C31H50O4
Molecular Formula
C31H50O4
Molecular Formula
C31H50O4
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.538
Quantitative Estimate Of Drug Likeness（Qed）
0.362