Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8344
- Core Entity Id
- 12444
- Source Entity Count
- 1
- Preferred Name
- 7-epitaxol
- Name En
- Pubchem Id
- 184492
- Smiles Canonical
- CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
- Molecular Formula
- C47H51NO14
- Molecular Weight
- 853.9180
- Inchikey
- RCINICONZNJXQF-LYTKHFMESA-N
- Inchi
- InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32+,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
- Isomeric Smiles
- CC1=C2[C@H](C(=O)[C@@]3([C@@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
- Cas Id
- 105454-04-4
- Ob Score
- 45.1810
- Mol Logp
- 3.7357
- Num H Donors
- 4
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Epitaxol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-Epitaxol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-Epitaxol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-epitaxol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-epitaxol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
105454-04-4
Role
alias
Source
HERB_v2
Preferred
No
Name
105454-04-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Epipaclitaxel
Role
alias
Source
HERB_v2
Preferred
No
Name
7-epi-Paclitaxel
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-epi-Taxol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-epi-Taxol
Role
alias
Source
HERB_v2
Preferred
No
Name
7-epitaxol
Role
alias
Source
TCMBank
Preferred
No
Name
Epitaxol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epitaxol
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD07783713
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD07783713
Role
alias
Source
itcmdb_public
Preferred
No
Name
VRA3UAZ8BL
Role
alias
Source
HERB_v2
Preferred
No
Name
VRA3UAZ8BL
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taxol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
taxol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
33069-62-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Abraxane
Role
alias
Source
HERB_v2
Preferred
No
Name
Ebetaxel
Role
alias
Source
HERB_v2
Preferred
No
Name
Genaxol
Role
alias
Source
itcmdb_public
Preferred
No
Name
P88XT4IS4D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Paclitaxel
Role
alias
Source
itcmdb_public
Preferred
No
Name
Plaxicel
Role
alias
Source
HERB_v2
Preferred
No
Name
Taxol A
Role
alias
Source
HERB_v2
Preferred
No
Name
Yewtaxan
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
105454-04-47-Epipaclitaxel7-epi-Paclitaxel7-epi-TaxolEpitaxolMFCD07783713VRA3UAZ8BL[(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoateTaxol33069-62-4AbraxaneEbetaxelGenaxolP88XT4IS4DPaclitaxelPlaxicelTaxol AYewtaxan
Cross References
Trusted external identifiers retained for this final record.
Cas
105454-04-433069-62-4
Hit
C0281
Herb
HBIN013184HBIN045705
Npass
NPC181964NPC208553
Tcmid
702620795
Tcmsp
MOL000133
Sym Map
SMIT02799
Tcm Id
147641476515104151051923019231612
Pub Chem
18449236314
Tcmbank
TCMBANKIN020740TCMBANKIN000027
Etcm Ingredient
7-EpitaxolTaxol
Itcmdb Generated
ITX-INGREDIENT-22AEB04A4921ITX-INGREDIENT-B159ED37D7DC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32+,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
Mol Wt
853.9180000000003
Cas Id
105454-04-4
Smiles
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
Mol Log P
3.735700000000004
Version
v1,v2
In Ch Ikey
RCINICONZNJXQF-LYTKHFMESA-N
Ob Score
45.18145.1814328845.181433
Suppress
0
Num Hdonors
4
Drug Likeness
0.13
Num Hacceptors
14
Isomeric Smiles
CC1=C2[C@H](C(=O)[C@@]3([C@@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
Molecule Weight
853.99
Canonical Smiles
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
Herb Alias Names
7-epi-Taxol105454-04-47-Epipaclitaxel7-epi-PaclitaxelEpitaxol[(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate7-Epipaclitaxel?MFCD07783713VRA3UAZ8BL
Molecular Weight
853.330
Molecular Weight
853.91
Molecular Formula
C47H51NO14
Molecular Formula
C47H51NO14
Molecular Formula
C47H51NO14
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.404
Quantitative Estimate Of Drug Likeness（Qed）
0.168