Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8286
- Core Entity Id
- 12381
- Source Entity Count
- 1
- Preferred Name
- 7-(beta-xylosyl)-10-deacetyltaxol d
- Name En
- Pubchem Id
- 10700969
- Smiles Canonical
- CCCC(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)OC6C(C(C(CO6)O)O)O)(C(=O)C(C(=C2C)C3(C)C)O)C)OC(=O)C7=CC=CC=C7)O)O
- Molecular Formula
- C47H59NO17
- Molecular Weight
- 909.9790
- Inchikey
- CWZWURFOXDKAEB-OVSVXCLTSA-N
- Inchi
- InChI=1S/C47H59NO17/c1-7-14-31(51)48-33(25-15-10-8-11-16-25)36(54)42(58)62-28-20-47(59)40(64-41(57)26-17-12-9-13-18-26)38-45(6,39(56)35(53)32(23(28)2)44(47,4)5)29(19-30-46(38,22-61-30)65-24(3)49)63-43-37(55)34(52)27(50)21-60-43/h8-13,15-18,27-30,33-38,40,43,50,52-55,59H,7,14,19-22H2,1-6H3,(H,48,51)/t27-,28+,29+,30-,33+,34+,35-,36-,37-,38+,40+,43+,45-,46+,47-/m1/s1
- Isomeric Smiles
- CCCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C7=CC=CC=C7)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1145
- Num H Donors
- 7
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-(beta-Xylosyl)-10-deacetyltaxol D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-(beta-xylosyl)-10-deacetyltaxol d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-(beta-xylosyl)-10-deacetyltaxol d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-(beta-xylosyl)-10-deacetyltaxol d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-(β-xylosyl)-10-deacetyltaxol d
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7-(β-xylosyl)-10-deacetyltaxol d
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013122
Npass
NPC289155
Tcmid
2283332249
Pub Chem
10700969
Tcmbank
TCMBANKIN038514
Etcm Ingredient
7-(beta-Xylosyl)-10-deacetyltaxol D
Itcmdb Generated
ITX-INGREDIENT-76CB16C6F0FF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C47H59NO17/c1-7-14-31(51)48-33(25-15-10-8-11-16-25)36(54)42(58)62-28-20-47(59)40(64-41(57)26-17-12-9-13-18-26)38-45(6,39(56)35(53)32(23(28)2)44(47,4)5)29(19-30-46(38,22-61-30)65-24(3)49)63-43-37(55)34(52)27(50)21-60-43/h8-13,15-18,27-30,33-38,40,43,50,52-55,59H,7,14,19-22H2,1-6H3,(H,48,51)/t27-,28+,29+,30-,33+,34+,35-,36-,37-,38+,40+,43+,45-,46+,47-/m1/s1
Mol Wt
909.9790000000005
Smiles
CCCC(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)OC6C(C(C(CO6)O)O)O)(C(=O)C(C(=C2C)C3(C)C)O)C)OC(=O)C7=CC=CC=C7)O)O
Mol Log P
1.114500000000005
In Ch Ikey
CWZWURFOXDKAEB-OVSVXCLTSA-N
Mol2 Path
/TCM_database/2003_3d_all/9032.mol2
Reference
662
Num Hdonors
7
Drug Likeness
0.089
Num Hacceptors
17
Isomeric Smiles
CCCC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C7=CC=CC=C7)O)O
Canonical Smiles
CCCC(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)OC6C(C(C(CO6)O)O)O)(C(=O)C(C(=C2C)C3(C)C)O)C)OC(=O)C7=CC=CC=C7)O)O
Molecular Weight
909.380
Molecular Formula
C47H59NO17
Molecular Formula
C47H59NO17
Molecular Formula
C47H59NO17
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.284
Quantitative Estimate Of Drug Likeness（Qed）
0.094