Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 311
- Core Entity Id
- 2948
- Source Entity Count
- 1
- Preferred Name
- 23,26-dihydroxy-tirucalla-7,24-dien-3-one
- Name En
- Pubchem Id
- 73353495
- Smiles Canonical
- CC(CC(C=C(C)CO)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
- Molecular Formula
- C30H48O3
- Molecular Weight
- 456.7110
- Inchikey
- NICYEWKTZSBFFV-FLELFTEASA-N
- Inchi
- InChI=1S/C30H48O3/c1-19(18-31)16-21(32)17-20(2)22-10-14-30(7)24-8-9-25-27(3,4)26(33)12-13-28(25,5)23(24)11-15-29(22,30)6/h8,16,20-23,25,31-32H,9-15,17-18H2,1-7H3/b19-16-/t20-,21+,22-,23-,25-,28+,29-,30+/m0/s1
- Isomeric Smiles
- C[C@@H](C[C@@H](/C=C(/C)\CO)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
- Cas Id
- Ob Score
- Mol Logp
- 6.4864
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
23,26-Dihydroxy-tirucalla-7,24-dien-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
23,26-Dihydroxy-tirucalla-7,24-dien-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
23,26-dihydroxy-tirucalla-7,24-dien-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
23,26-dihydroxy-tirucalla-7,24-dien-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
海南樫木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI NAN JIAN MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hainan Pencilwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL2392324
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2392324
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海南樫木HAI NAN JIAN MUHainan PencilwoodCHEMBL2392324
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003828
Npass
NPC471224
Tcmid
6154
Pub Chem
73353495
Tcmbank
TCMBANKIN050477
Etcm Ingredient
23,26-Dihydroxy-tirucalla-7,24-dien-3-one
Itcmdb Generated
ITX-INGREDIENT-60D98A047EFC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O3/c1-19(18-31)16-21(32)17-20(2)22-10-14-30(7)24-8-9-25-27(3,4)26(33)12-13-28(25,5)23(24)11-15-29(22,30)6/h8,16,20-23,25,31-32H,9-15,17-18H2,1-7H3/b19-16-/t20-,21+,22-,23-,25-,28+,29-,30+/m0/s1
Mol Wt
456.7110000000003
Mol Log P
6.486400000000009
In Ch Ikey
NICYEWKTZSBFFV-FLELFTEASA-N
Tcm Name
海南樫木
Tcm Name2
HAI NAN JIAN MU
Mol2 Path
/TCM_database/2007_3d_all/06155.mol2
Reference
3987
Num Hdonors
2
Tcm Name En
Hainan Pencilwood
Drug Likeness
0.465
Num Hacceptors
3
Isomeric Smiles
C[C@@H](C[C@@H](/C=C(/C)\CO)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
Canonical Smiles
CC(CC(C=C(C)CO)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
Herb Alias Names
CHEMBL2392324
Molecular Weight
456.360
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.970
Quantitative Estimate Of Drug Likeness（Qed）
0.465