Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 956
- Core Entity Id
- 4256
- Source Entity Count
- 1
- Preferred Name
- (24z)-26-hydroxy-3-oxo-7,24-tirucalladien-21-al
- Name En
- Pubchem Id
- 14286753
- Smiles Canonical
- CC(=CCCC(C=O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)CO
- Molecular Formula
- C30H46O3
- Molecular Weight
- 454.6950
- Inchikey
- UUZHOOZHMVXOKR-XGPIHMGZSA-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/CC[C@H](C=O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)/CO
- Cas Id
- Ob Score
- 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)-26-Hydroxy-3-oxo-7,24-tirucalladien-21-al
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(24Z)-26-Hydroxy-3-oxo-7,24-tirucalladien-21-al
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(24z)-26-hydroxy-3-oxo-7,24-tirucalladien-21-al
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(24z)-26-hydroxy-3-oxo-7,24-tirucalladien-21-al
Role
preferred
Source
itcmdb_public
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
Aliases
Additional names normalized into the restored final schema.
苦树皮KU SHU PIIndian Quassiawood Bark
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004556
Tcmid
10583
Pub Chem
14286753
Tcmbank
TCMBANKIN021516
Etcm Ingredient
(24Z)-26-Hydroxy-3-oxo-7,24-tirucalladien-21-al
Itcmdb Generated
ITX-INGREDIENT-C4ED89B625DCITX-INGREDIENT-EB16791B8E20
Attributes
Merged source attributes and domain-specific metadata.
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
Mol Log P
6.694600000000009
In Ch Ikey
UUZHOOZHMVXOKR-XGPIHMGZSA-N
Tcm Name
苦树皮
Tcm Name2
KU SHU PI
Mol2 Path
/TCM_database/2007_3d_all/10584.mol2
Reference
12
Num Hdonors
1
Tcm Name En
Indian Quassiawood Bark
Drug Likeness
0.359
Num Hacceptors
3
Isomeric Smiles
C/C(=C/CC[C@H](C=O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)/CO
Canonical Smiles
CC(=CCCC(C=O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)CO
Molecular Weight
454.340
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.802
Quantitative Estimate Of Drug Likeness（Qed）
0.359