Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1761
- Core Entity Id
- 5146
- Source Entity Count
- 1
- Preferred Name
- 2-deacetoxytaxinine b
- Name En
- Pubchem Id
- 6442229
- Smiles Canonical
- CC1=C2C(C(C3(C(CC(C2(C)C)CC1=O)C(=C)C(CC3OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C35H42O9
- Molecular Weight
- 606.7120
- Inchikey
- OBBKIKZFVSBXJQ-QJKHZRRKSA-N
- Inchi
- InChI=1S/C35H42O9/c1-19-26-16-25-17-27(39)20(2)31(34(25,6)7)32(42-22(4)37)33(43-23(5)38)35(26,8)29(41-21(3)36)18-28(19)44-30(40)15-14-24-12-10-9-11-13-24/h9-15,25-26,28-29,32-33H,1,16-18H2,2-8H3/b15-14+/t25-,26-,28+,29+,32-,33+,35+/m1/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@]3([C@H](C[C@@H](C2(C)C)CC1=O)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.3245
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Deacetoxytaxinine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-deacetoxytaxinine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-deacetoxytaxinine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-deacetoxytaxinine b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
191547-12-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
191547-12-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Deacetoxy taxinine B
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Deacetoxy taxinine B
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Deacetoxytaxinin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Deacetoxytaxinin B
Role
alias
Source
HERB_v2
Preferred
No
Name
7,9,10-Triacetoxy-5-cinnamoyloxytaxa-4(20),11-dien-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,9,10-Triacetoxy-5-cinnamoyloxytaxa-4(20),11-dien-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948126
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948126
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101346597
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101346597
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1723
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1723
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taxinine B, 2-deacetoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Taxinine B, 2-deacetoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,3R,5S,7S,8S,9R,10R)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,3R,5S,7S,8S,9R,10R)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
191547-12-32-Deacetoxy taxinine B2-Deacetoxytaxinin B7,9,10-Triacetoxy-5-cinnamoyloxytaxa-4(20),11-dien-13-oneAKOS032948126DTXSID101346597HY-N1723Taxinine B, 2-deacetoxy-[(1R,3R,5S,7S,8S,9R,10R)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005498
Tcmid
4706
Pub Chem
6442229
Tcmbank
TCMBANKIN001562
Etcm Ingredient
2-Deacetoxytaxinine B
Itcmdb Generated
ITX-INGREDIENT-B16298E0B96D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H42O9/c1-19-26-16-25-17-27(39)20(2)31(34(25,6)7)32(42-22(4)37)33(43-23(5)38)35(26,8)29(41-21(3)36)18-28(19)44-30(40)15-14-24-12-10-9-11-13-24/h9-15,25-26,28-29,32-33H,1,16-18H2,2-8H3/b15-14+/t25-,26-,28+,29+,32-,33+,35+/m1/s1
Mol Wt
606.7120000000002
Smiles
CC1=C2C(C(C3(C(CC(C2(C)C)CC1=O)C(=C)C(CC3OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)OC(=O)C)OC(=O)C
Mol Log P
5.324500000000006
In Ch Ikey
OBBKIKZFVSBXJQ-QJKHZRRKSA-N
Num Hdonors
0
Drug Likeness
0.183
Num Hacceptors
9
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@]3([C@H](C[C@@H](C2(C)C)CC1=O)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC1=C2C(C(C3(C(CC(C2(C)C)CC1=O)C(=C)C(CC3OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)OC(=O)C)OC(=O)C
Herb Alias Names
191547-12-3[(1R,3R,5S,7S,8S,9R,10R)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoateTaxinine B, 2-deacetoxy-2-Deacetoxytaxinin B2-Deacetoxy taxinine B7,9,10-Triacetoxy-5-cinnamoyloxytaxa-4(20),11-dien-13-oneDTXSID101346597HY-N1723AKOS032948126
Molecular Weight
606.280
Molecular Weight
606.7 g/mol
Molecular Formula
C35H42O9
Molecular Formula
C35H42O9
Molecular Formula
C35H42O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.931
Quantitative Estimate Of Drug Likeness（Qed）
0.183