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
- 6884
- Core Entity Id
- 10831
- Source Entity Count
- 1
- Preferred Name
- 5-deacetyltaxachitriene b
- Name En
- Pubchem Id
- 101702748
- Smiles Canonical
- CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1OC(=O)C)O)CO)O)OC(=O)C)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C28H40O11
- Molecular Weight
- 552.6170
- Inchikey
- DEWSERBDPFVHMP-CCFPQACYSA-N
- Inchi
- InChI=1S/C28H40O11/c1-13-23(36-15(3)30)10-20-22(35)9-19(12-29)21(34)11-24(37-16(4)31)14(2)26(38-17(5)32)27(39-18(6)33)25(13)28(20,7)8/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9+,26-14-/t20-,21-,22-,23-,24-,27+/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)/CO)O)OC(=O)C)\C)/OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.0254
- Num H Donors
- 3
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Deacetyltaxachitriene B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-deacetyltaxachitriene b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-deacetyltaxachitriene b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-deacetyltaxachitriene b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011505
Npass
NPC43821
Tcmid
4776
Pub Chem
101702748
Tcmbank
TCMBANKIN007881
Etcm Ingredient
5-Deacetyltaxachitriene B
Itcmdb Generated
ITX-INGREDIENT-CF9F26760D33
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H40O11/c1-13-23(36-15(3)30)10-20-22(35)9-19(12-29)21(34)11-24(37-16(4)31)14(2)26(38-17(5)32)27(39-18(6)33)25(13)28(20,7)8/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9+,26-14-/t20-,21-,22-,23-,24-,27+/m0/s1
Mol Wt
552.6170000000003
Smiles
CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1OC(=O)C)O)CO)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Mol Log P
2.025399999999999
In Ch Ikey
DEWSERBDPFVHMP-CCFPQACYSA-N
Num Hdonors
3
Drug Likeness
0.259
Num Hacceptors
11
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)/CO)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)CO)O)OC(=O)C)C)OC(=O)C)OC(=O)C
Molecular Weight
552.260
Molecular Weight
552.6 g/mol
Molecular Formula
C28H40O11
Molecular Formula
C28H40O11
Molecular Formula
C28H40O11
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.875
Quantitative Estimate Of Drug Likeness（Qed）
0.259