ITCMDBv1
IngredientID 12317

Beta-antiarin

C29H42O11

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12317
Core Entity Id
16860
Source Entity Count
1
Preferred Name
Beta-antiarin
Name En
Pubchem Id
441842
Smiles Canonical
CC1C(C(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O
Molecular Formula
C29H42O11
Molecular Weight
566.6440
Inchikey
MFIXZHBJWSBQJA-KRRSKSLRSA-N
Inchi
InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22+,23-,24-,25+,26+,27+,28+,29+/m1/s1
Isomeric Smiles
C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O
Cas Id
Ob Score
Mol Logp
-0.2792
Num H Donors
6
Num H Acceptors
11
Num Rotatable Bonds
4
Drug Likeness
0.1490
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Alpha-antiarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-antiarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-antiarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-antiarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Antiarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alpha-Antiarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
见血封喉树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAN XUE FENG HOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Antiaris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
.ALPHA.-ANTIARIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
.ALPHA.-ANTIARIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
.BETA.-ANTIARIN
Role
alias
Source
HERB_v2
Preferred
No
Name
.BETA.-ANTIARIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
.alpha.-Antiarin
Role
alias
Source
HERB_v2
Preferred
No
Name
.alpha.-Antiarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
23605-05-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
23605-05-2
Role
alias
Source
HERB_v2
Preferred
No
Name
5-beta-Card-20(22)-enolide, 19-oxo-3-beta-((L-rhamnopyranosyl)oxy)-5,12-beta,14-trihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-beta-Card-20(22)-enolide, 19-oxo-3-beta-((L-rhamnopyranosyl)oxy)-5,12-beta,14-trihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
639-13-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
639-13-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Antiarigenin + D-gulomethylose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antiarigenin + D-gulomethylose
Role
alias
Source
HERB_v2
Preferred
No
Name
Antiarigenin + D-gulomethylose [German]
Role
alias
Source
HERB_v2
Preferred
No
Name
Antiarigenin + D-gulomethylose [German]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antiarigenin + L-rhamnose
Role
alias
Source
HERB_v2
Preferred
No
Name
Antiarigenin + L-rhamnose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antiarigenin + L-rhamnose [German]
Role
alias
Source
HERB_v2
Preferred
No
Name
Antiarigenin + L-rhamnose [German]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antiarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antiarin
Role
alias
Source
HERB_v2
Preferred
No
Name
CARD-20(22)-ENOLIDE, 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-5,12,14-TRIHYDROXY-19-OXO-, (3.BETA.,5.BETA.,12.BETA.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CARD-20(22)-ENOLIDE, 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-5,12,14-TRIHYDROXY-19-OXO-, (3.BETA.,5.BETA.,12.BETA.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
JI0QAN6VB0
Role
alias
Source
itcmdb_public
Preferred
No
Name
JI0QAN6VB0
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-JI0QAN6VB0
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-JI0QAN6VB0
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-VPM8C16434
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-VPM8C16434
Role
alias
Source
itcmdb_public
Preferred
No
Name
VPM8C16434
Role
alias
Source
itcmdb_public
Preferred
No
Name
VPM8C16434
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Alpha-antiarin见血封喉树JIAN XUE FENG HOUCommon Antiaris(3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde(3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.ALPHA.-ANTIARIN [MI].BETA.-ANTIARIN.alpha.-Antiarin23605-05-25-beta-Card-20(22)-enolide, 19-oxo-3-beta-((L-rhamnopyranosyl)oxy)-5,12-beta,14-trihydroxy-639-13-4Antiarigenin + D-gulomethyloseAntiarigenin + D-gulomethylose [German]Antiarigenin + L-rhamnoseAntiarigenin + L-rhamnose [German]AntiarinCARD-20(22)-ENOLIDE, 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-5,12,14-TRIHYDROXY-19-OXO-, (3.BETA.,5.BETA.,12.BETA.)-JI0QAN6VB0UNII-JI0QAN6VB0UNII-VPM8C16434VPM8C16434

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015381HBIN017975
Npass
NPC63703
Tcmid
1376137730612
Tcm Id
21611
Pub Chem
4418426325617
Tcmbank
TCMBANKIN026062TCMBANKIN060256
Etcm Ingredient
alpha-Antiarin
Itcmdb Generated
ITX-INGREDIENT-31BA9276D61BITX-INGREDIENT-67ECB33BB3DB

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22+,23-,24-,25+,26+,27+,28+,29+/m1/s1InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16-,17+,18+,19-,20+,22-,23+,24+,25-,26-,27-,28-,29-/m0/s1
Mol Wt
566.6440000000006
Smiles
CC1C(C(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O[C@]1([H])(C([H])([H])[H])O[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@](C([H])=O)([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])[H])([C@]([H])(C3=C([H])C(=O)OC3([H])[H])C([H])([H])C4([H])[ H])[C@]45O[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@@]6(O[H])C2([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
Mol Log P
-0.2791999999999982
In Ch Ikey
MFIXZHBJWSBQJA-KRRSKSLRSA-NMFIXZHBJWSBQJA-OZQKXHGLSA-N
Tcm Name
见血封喉树
Tcm Name2
JIAN XUE FENG HOU
Mol2 Path
/TCM_database/2003_3d_all/532.mol2
Reference
658
Num Hdonors
6
Tcm Name En
Common Antiaris
Drug Likeness
0.149
Num Hacceptors
11
Isomeric Smiles
C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)OC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O
Herb Alias Names
23605-05-2.alpha.-AntiarinUNII-VPM8C16434Antiarigenin + D-gulomethyloseVPM8C16434(3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehydeAntiarigenin + D-gulomethylose [German]Antiarin.ALPHA.-ANTIARIN [MI]
Molecular Weight
566.270
Molecular Weight
566.6 g/mol
Molecular Formula
C29H42O11
Molecular Formula
C29H42O11
Molecular Formula
C29H42O11
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.939
Quantitative Estimate Of Drug Likeness（Qed）
0.201