ITCMDBv1
IngredientID 13397

Calactin

C29H40O9

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Herb: 3Ingredient: 1Target: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13397
Core Entity Id
18060
Source Entity Count
1
Preferred Name
Calactin
Name En
Pubchem Id
441849
Smiles Canonical
CC1CC(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)C=O)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O)O
Molecular Formula
C29H40O9
Molecular Weight
532.6300
Inchikey
OWPWFVVPBYFKBG-SXDHXEJRSA-N
Inchi
InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1
Isomeric Smiles
C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O
Cas Id
Ob Score
Mol Logp
2.0007
Num H Donors
3
Num H Acceptors
9
Num Rotatable Bonds
2
Drug Likeness
0.2780
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Calactin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Calactin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calactin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
calactin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
20304-47-6
Role
alias
Source
HERB_v2
Preferred
No
Name
20304-47-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
6299V7SZXG
Role
alias
Source
HERB_v2
Preferred
No
Name
6299V7SZXG
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3467
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3467
Role
alias
Source
HERB_v2
Preferred
No
Name
Pecilocerin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Pecilocerin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pekilocerin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Pekilocerin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Poekilocerin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Poekilocerin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Pokilocerin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pokilocerin B
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6299V7SZXG
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6299V7SZXG
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calotropin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
calotropin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1986-70-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3XK21U1BZS
Role
alias
Source
itcmdb_public
Preferred
No
Name
CALOTROPIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3329
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 3470
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 143925
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC650471
Role
alias
Source
TCMBank
Preferred
No
Name
Pecilocerin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pekilocerin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3XK21U1BZS
Role
alias
Source
itcmdb_public
Preferred
No
Name
莲生桂子花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAN SHENG GUI ZI HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bloodflower Milkweed
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde20304-47-66299V7SZXGHSDB 3467Pecilocerin BPekilocerin BPoekilocerin BPokilocerin BUNII-6299V7SZXGCalotropin1986-70-53XK21U1BZSCALOTROPIN [MI]CHEBI:3329HSDB 3470NSC 143925NSC650471Pecilocerin APekilocerin AUNII-3XK21U1BZS莲生桂子花LIAN SHENG GUI ZI HUABloodflower Milkweed

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019322HBIN019414
Npass
NPC159338NPC253456
Tcmid
2937
Tcm Id
197386012
Pub Chem
44184916142
Tcmbank
TCMBANKIN031737TCMBANKIN019191TCMBANKIN052030
Etcm Ingredient
Calactin
Itcmdb Generated
ITX-INGREDIENT-924C25994778ITX-INGREDIENT-9E0901D03468

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1
Mol Wt
532.6300000000005
Smiles
CC1CC(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)C=O)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O)O
Mol Log P
2.0007
In Ch Ikey
OWPWFVVPBYFKBG-SXDHXEJRSA-N
Tcm Name
莲生桂子花
Tcm Name2
LIAN SHENG GUI ZI HUA
Mol2 Path
/TCM_database/2003_3d_all/1083.mol2
Reference
1, 5, 6, 658
Num Hdonors
3
Tcm Name En
Bloodflower Milkweed
Drug Likeness
0.278
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O
Canonical Smiles
CC1CC(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)C=O)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O)O
Herb Alias Names
Pecilocerin BPoekilocerin BPekilocerin BPokilocerin B20304-47-6UNII-6299V7SZXG6299V7SZXGHSDB 3467(1S,3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
Molecular Weight
532.270
Molecular Weight
532.6 g/mol
Molecular Formula
C29H40O9
Molecular Formula
C29H40O9
Molecular Formula
C29H40O9
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.915
Quantitative Estimate Of Drug Likeness（Qed）
0.334