ITCMDBv1
IngredientID 11515

Arteminolide b

C35H40O8

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11515
Core Entity Id
15967
Source Entity Count
1
Preferred Name
Arteminolide b
Name En
Pubchem Id
24941963
Smiles Canonical
C1([H])([H])[C@@](OC(=O)\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])([H])[C@]([C@]2(C([H])([H])[C@]3(C([H])=C4[H])[C@@]([H])([C@]5([H])[C@]([H])(C(=C([H])[H])C(=O)O5)C([H])([H])C([H])([H])[C@]3(O[H])C([ H])([H])[H])[C@]24C([H])([H])[H])C(=O)OC([H])([H])[H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])C6=O)[C@@]6([H])[C@@]1([H])C([H])([H])[H]
Molecular Formula
C35H40O8
Molecular Weight
588.6970
Inchikey
CXNZHHWXJRMDBV-PAIAVIFNSA-N
Inchi
InChI=1S/C35H40O8/c1-16(2)12-23(37)41-22-14-18(4)24-21(36)13-17(3)25(24)28-26(22)35(31(39)43-28)15-34-11-10-32(35,6)29(34)27-20(8-9-33(34,7)40)19(5)30(38)42-27/h10-13,20,22,25-29,40H,5,8-9,14-15H2,1-4,6-7H3/t20-,22-,25-,26+,27-,28+,29-,32-,33+,34-,35+/m0/s1
Isomeric Smiles
CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)C=C(C)C)[C@]4(C[C@@]56C=C[C@]4([C@@H]5[C@@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C
Cas Id
Ob Score
Mol Logp
4.4828
Num H Donors
1
Num H Acceptors
8
Num Rotatable Bonds
2
Drug Likeness
0.2170
Polar Surface Area
116.0000
Molecular Volume
422.0000
Alogp
5.0000

Names

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

Name
Arteminolide B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Arteminolide b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arteminolide b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
arteminolide B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
艾叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AI YE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
[(1'R,2'R,3S,3Ar,4S,5'S,9'S,9aS,9bR,10'S,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1'R,2'R,3S,3Ar,4S,5'S,9'S,9aS,9bR,10'S,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.温经止血药(3-3)
Role
level2_name
Source
TCMBank
Preferred
No
Name
meridian-warming hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

艾叶AI YE[(1'R,2'R,3S,3Ar,4S,5'S,9'S,9aS,9bR,10'S,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate7.止血药(25-26)hemostatic medicinal4.温经止血药(3-3)meridian-warming hemostatic medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN016946
Tcmid
1790
Tcm Id
101041010510106101071634716348
Pub Chem
24941963
Tcmbank
TCMBANKIN038184
Etcm Ingredient
Arteminolide B
Itcmdb Generated
ITX-INGREDIENT-FF9BECCFA482

Attributes

Merged source attributes and domain-specific metadata.

Alog P
5
In Ch I
InChI=1S/C35H40O8/c1-16(2)12-23(37)41-22-14-18(4)24-21(36)13-17(3)25(24)28-26(22)35(31(39)43-28)15-34-11-10-32(35,6)29(34)27-20(8-9-33(34,7)40)19(5)30(38)42-27/h10-13,20,22,25-29,40H,5,8-9,14-15H2,1-4,6-7H3/t20-,22-,25-,26+,27-,28+,29-,32-,33+,34-,35+/m0/s1
Mol Wt
588.6970000000002
Smiles
C1([H])([H])[C@@](OC(=O)\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])([H])[C@]([C@]2(C([H])([H])[C@]3(C([H])=C4[H])[C@@]([H])([C@]5([H])[C@]([H])(C(=C([H])[H])C(=O)O5)C([H])([H])C([H])([H])[C@]3(O[H])C([ H])([H])[H])[C@]24C([H])([H])[H])C(=O)OC([H])([H])[H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])C6=O)[C@@]6([H])[C@@]1([H])C([H])([H])[H]
37 Flag
37
C Count
36
Mol Log P
4.482800000000004
N Count
0
O Count
8
P Count
0
S Count
0
In Ch Ikey
CXNZHHWXJRMDBV-PAIAVIFNSA-N
Tcm Name
艾叶
Mol2 Path
/TCM_database/7.止血药(25-26)/4.温经止血药(3-3)/艾叶/structure/arteminolide B.mol2
Reference
3837
Num Hdonors
1
Tcm Name En
AI YE
Level1 Name
7.止血药(25-26)
Level2 Name
4.温经止血药(3-3)
Num H Donors
1
Drug Likeness
0.217
Num Hacceptors
8
Level1 Name En
hemostatic medicinal
Level2 Name En
meridian-warming hemostatic medicinal
Isomeric Smiles
CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)C=C(C)C)[C@]4(C[C@@]56C=C[C@]4([C@@H]5[C@@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C
Num H Acceptors
8
Canonical Smiles
CC1=C2C(C3C(C(C1)OC(=O)C=C(C)C)C4(CC56C=CC4(C5C7C(CCC6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C
Herb Alias Names
[(1'R,2'R,3S,3Ar,4S,5'S,9'S,9aS,9bR,10'S,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate((1'R,2'R,3S,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro(4,5,9a,9b-tetrahydro-3aH-azuleno(4,5-b)furan-3,15'-8-oxatetracyclo(9.2.2.01,10.05,9)pentadec-12-ene)-4-yl) 3-methylbut-2-enoate
Molecular Weight
606.320
Molecular Volume
422
Molecular Weight
607
Molecular Formula
C36H46O8
Molecular Formula
C36H46O8
Molecular Formula
C35H40O8
Num Rotatable Bonds
2
Num Rotatable Bonds
6
Molecular Polar Surface Area
116
Fda Maximum Daily Dose (Fdamdd)
0.926
Quantitative Estimate Of Drug Likeness（Qed）
0.204