Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1762
- Core Entity Id
- 5148
- Source Entity Count
- 1
- Preferred Name
- 2-deacetoxytaxinine j
- Name En
- Pubchem Id
- 138113931
- Smiles Canonical
- CC1=C2C(C(C3(C(CC(C2(C)C)CC1OC(=O)C)C(=C)C(CC3OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C37H46O10
- Molecular Weight
- 650.7650
- Inchikey
- MIJTXBNFQDJTPL-PXORYUGNSA-N
- Inchi
- InChI=1S/C37H46O10/c1-20-28-17-27-18-29(43-22(3)38)21(2)33(36(27,7)8)34(45-24(5)40)35(46-25(6)41)37(28,9)31(44-23(4)39)19-30(20)47-32(42)16-15-26-13-11-10-12-14-26/h10-16,27-31,34-35H,1,17-19H2,2-9H3/b16-15+/t27-,28-,29+,30+,31+,34-,35+,37+/m1/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@]3([C@H](C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)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
- 5.6871
- Num H Donors
- 0
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Deacetoxytaxinine J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-deacetoxytaxinine j
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-deacetoxytaxinine j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-deacetoxytaxinine j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
((1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo(9.3.1.03,8)pentadec-11-enyl) (E)-3-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
119347-14-7
Role
alias
Source
HERB_v2
Preferred
No
Name
119347-14-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Desacetoxy Taxinine J
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Desacetoxy Taxinine J
Role
alias
Source
HERB_v2
Preferred
No
Name
205315-55-5
Role
alias
Source
HERB_v2
Preferred
No
Name
205315-55-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761000
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761000
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL77199
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL77199
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8841
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8841
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo(9.3.1.03,8)pentadec-11-enyl) (E)-3-phenylprop-2-enoate119347-14-72-Desacetoxy Taxinine J205315-55-5AKOS040761000CHEMBL77199FS-8841[(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-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
HBIN005499
Tcmid
4707
Pub Chem
13811393114192854
Tcmbank
TCMBANKIN011849
Etcm Ingredient
2-Deacetoxytaxinine J
Itcmdb Generated
ITX-INGREDIENT-8E0027379F73
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H46O10/c1-20-28-17-27-18-29(43-22(3)38)21(2)33(36(27,7)8)34(45-24(5)40)35(46-25(6)41)37(28,9)31(44-23(4)39)19-30(20)47-32(42)16-15-26-13-11-10-12-14-26/h10-16,27-31,34-35H,1,17-19H2,2-9H3/b16-15+/t27-,28-,29+,30+,31+,34-,35+,37+/m1/s1
Mol Wt
650.7650000000002
Smiles
CC1=C2C(C(C3(C(CC(C2(C)C)CC1OC(=O)C)C(=C)C(CC3OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)OC(=O)C)OC(=O)C
Mol Log P
5.687100000000006
In Ch Ikey
MIJTXBNFQDJTPL-PXORYUGNSA-N
Num Hdonors
0
Drug Likeness
0.157
Num Hacceptors
10
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@]3([C@H](C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)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)CC1OC(=O)C)C(=C)C(CC3OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)OC(=O)C)OC(=O)C
Herb Alias Names
119347-14-7[(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate((1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo(9.3.1.03,8)pentadec-11-enyl) (E)-3-phenylprop-2-enoate2-Desacetoxy Taxinine JCHEMBL77199AKOS040761000FS-8841205315-55-5
Molecular Weight
650.310
Molecular Weight
650.8 g/mol
Molecular Formula
C37H46O10
Molecular Formula
C37H46O10
Molecular Formula
C37H46O10
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.984
Quantitative Estimate Of Drug Likeness（Qed）
0.157