Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16332
- Core Entity Id
- 21324
- Source Entity Count
- 1
- Preferred Name
- Deaminoacyltaxine a
- Name En
- Pubchem Id
- 101663487
- Smiles Canonical
- CC1=C2C(C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)C(CC3O)O)C)O
- Molecular Formula
- C24H34O8
- Molecular Weight
- 450.5280
- Inchikey
- CYDOOPFWDIWLOT-YOOLRNPVSA-N
- Inchi
- InChI=1S/C24H34O8/c1-11-17(31-12(2)25)8-15-18(32-13(3)26)7-14-10-24(6,19(28)9-16(14)27)22(30)21(29)20(11)23(15,4)5/h7,15-19,21,27-29H,8-10H2,1-6H3/b14-7-/t15-,16+,17-,18?,19+,21+,24?/m1/s1
- Isomeric Smiles
- CC1=C2[C@@H](C(=O)C3(C/C(=C/C([C@H](C2(C)C)C[C@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3O)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6043
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deaminoacyltaxine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Deaminoacyltaxine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deaminoacyltaxine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
deaminoacyltaxine a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022874
Tcmid
4797
Pub Chem
101663487
Tcmbank
TCMBANKIN011259
Etcm Ingredient
Deaminoacyltaxine A
Itcmdb Generated
ITX-INGREDIENT-4BAA879187A6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H34O8/c1-11-17(31-12(2)25)8-15-18(32-13(3)26)7-14-10-24(6,19(28)9-16(14)27)22(30)21(29)20(11)23(15,4)5/h7,15-19,21,27-29H,8-10H2,1-6H3/b14-7-/t15-,16+,17-,18?,19+,21+,24?/m1/s1
Mol Wt
450.5280000000002
Smiles
CC1=C2C(C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)C(CC3O)O)C)O
Mol Log P
1.6043
In Ch Ikey
CYDOOPFWDIWLOT-YOOLRNPVSA-N
Num Hdonors
3
Drug Likeness
0.427
Num Hacceptors
8
Isomeric Smiles
CC1=C2[C@@H](C(=O)C3(C/C(=C/C([C@H](C2(C)C)C[C@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3O)O)C)O
Canonical Smiles
CC1=C2C(C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)C(CC3O)O)C)O
Molecular Weight
450.230
Molecular Weight
450.5 g/mol
Molecular Formula
C24H34O8
Molecular Formula
C24H34O8
Molecular Formula
C24H34O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.526
Quantitative Estimate Of Drug Likeness（Qed）
0.370