ITCMDBv1
IngredientID 957

(24z)-27-hydroxy-3-oxo-7,24-tirucalladien-21-al

C30H46O3

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Herb: 3Ingredient: 1Target: 5Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
957
Core Entity Id
4257
Source Entity Count
1
Preferred Name
(24z)-27-hydroxy-3-oxo-7,24-tirucalladien-21-al
Name En
Pubchem Id
5318310
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])([C@@]([H])(C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])O[H])\C([H])([H])[H])C([H])=O)C([H]) ([H])C2([H])[H])[C@]23C([H])([H])[H])C3=C([H])C4([H])[H])[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C1=O
Molecular Formula
C30H46O3
Molecular Weight
454.6950
Inchikey
UUZHOOZHMVXOKR-ZCTSLJNMSA-N
Inchi
InChI=1S/C30H46O3/c1-20(18-31)8-7-9-21(19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h8,10,19,21-23,25,31H,7,9,11-18H2,1-6H3/b20-8-/t21?,22?,23?,25?,28-,29?,30-/m1/s1
Isomeric Smiles
C/C(=C/CCC(C=O)C1CC[C@]2(C1(CCC3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)/CO
Cas Id
Ob Score
25.3990
Mol Logp
6.6946
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
6
Drug Likeness
0.3590
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(24Z)-27-Hydroxy-3-Oxo-7,24-Tirucalladien-21-Al
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(24Z)-27-Hydroxy-3-Oxo-7,24-Tirucalladien-21-Al
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(24Z)-27-Hydroxy-3-oxo-7,24-tirucalladien-21-al
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(24Z)-27-Hydroxy-3-oxo-7,24-tirucalladien-21-al
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(24z)-27-hydroxy-3-oxo-7,24-tirucalladien-21-al
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(24z)-27-hydroxy-3-oxo-7,24-tirucalladien-21-al
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
苦树皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU SHU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Quassiawood Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Z)-7-hydroxy-6-methyl-2-[(10R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enal
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSWOC
Role
alias
Source
SymMap_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

苦树皮KU SHU PIIndian Quassiawood Bark(Z)-7-hydroxy-6-methyl-2-[(10R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enalAC1NSWOC

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004557
Npass
NPC290894
Tcmid
31247
Tcmsp
MOL003226
Sym Map
SMIT01135
Pub Chem
5318310
Tcmbank
TCMBANKIN024067
Etcm Ingredient
(24Z)-27-Hydroxy-3-oxo-7,24-tirucalladien-21-al
Itcmdb Generated
ITX-INGREDIENT-1098453283E4ITX-INGREDIENT-54D6CDA501BE

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H46O3/c1-20(18-31)8-7-9-21(19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h8,10,19,21-23,25,31H,7,9,11-18H2,1-6H3/b20-8-/t21?,22?,23?,25?,28-,29?,30-/m1/s1
Mol Wt
454.6950000000003
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])([C@@]([H])(C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])O[H])\C([H])([H])[H])C([H])=O)C([H]) ([H])C2([H])[H])[C@]23C([H])([H])[H])C3=C([H])C4([H])[H])[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C1=O
Mol Log P
6.694600000000009
Version
v1,v2
In Ch Ikey
UUZHOOZHMVXOKR-ZCTSLJNMSA-N
Ob Score
25.39925.39919779
Suppress
0
Tcm Name
苦树皮
Tcm Name2
KU SHU PI
Mol2 Path
/TCM_database/2003_3d_all/4139.mol2
Reference
12
Num Hdonors
1
Tcm Name En
Indian Quassiawood Bark
Drug Likeness
0.359
Num Hacceptors
3
Isomeric Smiles
C/C(=C/CCC(C=O)C1CC[C@]2(C1(CCC3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)/CO
Molecule Weight
454.76
Canonical Smiles
CC(=CCCC(C=O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)CO
Molecular Weight
454.340
Molecule Formula
C30H46O3
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.902
Quantitative Estimate Of Drug Likeness（Qed）
0.359