Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1770
- Core Entity Id
- 5156
- Source Entity Count
- 1
- Preferred Name
- 2-deacetyltaxachitriene a
- Name En
- Pubchem Id
- 100927232
- Smiles Canonical
- CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1OC(=O)C)O)COC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C30H42O12
- Molecular Weight
- 594.6540
- Inchikey
- ARCDGVGZYWJKDA-LBAPPZQKSA-N
- Inchi
- InChI=1S/C30H42O12/c1-14-25(39-17(4)32)11-22-24(37)10-21(13-38-16(3)31)23(36)12-26(40-18(5)33)15(2)28(41-19(6)34)29(42-20(7)35)27(14)30(22,8)9/h10,22-26,29,36-37H,11-13H2,1-9H3/b21-10+,28-15-/t22-,23-,24-,25-,26-,29+/m0/s1
- Isomeric Smiles
- CC1=C2[C@H](/C(=C(/[C@H](C[C@@H](/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)/COC(=O)C)O)OC(=O)C)\C)/OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.5962
- Num H Donors
- 2
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Deacetyltaxachitriene A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-deacetyltaxachitriene a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-deacetyltaxachitriene a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-deacetyltaxachitriene a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
214769-96-7
Role
alias
Source
HERB_v2
Preferred
No
Name
214769-96-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761001
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761001
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2S,3E,5S,7S,8Z,10R,13S)-7,9,10,13-tetraacetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2S,3E,5S,7S,8Z,10R,13S)-7,9,10,13-tetraacetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
214769-96-7AKOS040761001[(1R,2S,3E,5S,7S,8Z,10R,13S)-7,9,10,13-tetraacetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005507
Tcmid
4775
Pub Chem
10092723221672157
Tcmbank
TCMBANKIN019029
Etcm Ingredient
2-Deacetyltaxachitriene A
Itcmdb Generated
ITX-INGREDIENT-4287AE8FA00C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H42O12/c1-14-25(39-17(4)32)11-22-24(37)10-21(13-38-16(3)31)23(36)12-26(40-18(5)33)15(2)28(41-19(6)34)29(42-20(7)35)27(14)30(22,8)9/h10,22-26,29,36-37H,11-13H2,1-9H3/b21-10+,28-15-/t22-,23-,24-,25-,26-,29+/m0/s1
Mol Wt
594.6540000000003
Smiles
CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1OC(=O)C)O)COC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Mol Log P
2.596200000000001
In Ch Ikey
ARCDGVGZYWJKDA-LBAPPZQKSA-N
Num Hdonors
2
Drug Likeness
0.262
Num Hacceptors
12
Isomeric Smiles
CC1=C2[C@H](/C(=C(/[C@H](C[C@@H](/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)/COC(=O)C)O)OC(=O)C)\C)/OC(=O)C)OC(=O)C
Canonical Smiles
CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1OC(=O)C)O)COC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Herb Alias Names
214769-96-7[(1R,2S,3E,5S,7S,8Z,10R,13S)-7,9,10,13-tetraacetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetateAKOS040761001
Molecular Weight
594.270
Molecular Weight
594.6 g/mol
Molecular Formula
C30H42O12
Molecular Formula
C30H42O12
Molecular Formula
C30H42O12
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.894
Quantitative Estimate Of Drug Likeness（Qed）
0.262