Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 958
- Core Entity Id
- 4261
- Source Entity Count
- 1
- Preferred Name
- (24z)-27-hydroxy-7,24-tirucalladien-3-one
- Name En
- Pubchem Id
- 11464855
- Smiles Canonical
- CC(CCC=C(C)CO)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
- Molecular Formula
- C30H48O2
- Molecular Weight
- 440.7120
- Inchikey
- KDAKWQOIKLMZTC-SWZSWCCCSA-N
- Inchi
- InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,21-23,25,31H,8,10,12-19H2,1-7H3/b20-9+/t21-,22-,23-,25+,28-,29-,30+/m1/s1
- Isomeric Smiles
- C[C@H](CC/C=C(\C)/CO)[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
- Cas Id
- Ob Score
- Mol Logp
- 7.5156
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(24Z)-27-Hydroxy-7,24-tirucalladien-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(24z)-27-hydroxy-7,24-tirucalladien-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(24z)-27-hydroxy-7,24-tirucalladien-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(24z)-27-hydroxy-7,24-tirucalladien-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004558
Npass
NPC81751
Tcmid
10769
Pub Chem
11464855
Tcmbank
TCMBANKIN001832
Etcm Ingredient
(24Z)-27-Hydroxy-7,24-tirucalladien-3-one
Itcmdb Generated
ITX-INGREDIENT-74C3E3A9548A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,21-23,25,31H,8,10,12-19H2,1-7H3/b20-9+/t21-,22-,23-,25+,28-,29-,30+/m1/s1
Mol Wt
440.7120000000003
Smiles
CC(CCC=C(C)CO)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
Mol Log P
7.515600000000009
In Ch Ikey
KDAKWQOIKLMZTC-SWZSWCCCSA-N
Num Hdonors
1
Drug Likeness
0.449
Num Hacceptors
2
Isomeric Smiles
C[C@H](CC/C=C(\C)/CO)[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
Canonical Smiles
CC(CCC=C(C)CO)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
Molecular Weight
440.370
Molecular Formula
C30H48O2
Molecular Formula
C30H48O2
Molecular Formula
C30H48O2
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.883
Quantitative Estimate Of Drug Likeness（Qed）
0.449