Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1775
- Core Entity Id
- 5161
- Source Entity Count
- 1
- Preferred Name
- 2-debenzoyl-2-tigloyltaxol
- Name En
- Pubchem Id
- 11803607
- Smiles Canonical
- CC=C(C)C(=O)OC1C2C(C(CC3C2(CO3)OC(=O)C)O)(C(=O)C(C4=C(C(CC1(C4(C)C)O)OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)C)OC(=O)C)C
- Molecular Formula
- C45H53NO14
- Molecular Weight
- 831.9120
- Inchikey
- YJXDCLDHHJRTGV-WBYYIXQISA-N
- Inchi
- InChI=1S/C45H53NO14/c1-9-23(2)40(53)59-38-36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32-24(3)29(21-45(38,55)42(32,6)7)58-41(54)34(50)33(27-16-12-10-13-17-27)46-39(52)28-18-14-11-15-19-28/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
- Isomeric Smiles
- C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@@]([C@H](C[C@@H]3[C@]2(CO3)OC(=O)C)O)(C(=O)[C@@H](C4=C([C@H](C[C@@]1(C4(C)C)O)OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)C)OC(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.3881
- Num H Donors
- 4
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Debenzoyl-2-tigloyltaxol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-debenzoyl-2-tigloyltaxol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-debenzoyl-2-tigloyltaxol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-debenzoyl-2-tigloyltaxol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
173101-54-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
173101-54-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Debenzoyl-2-tigloylpaclitaxel
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Debenzoyl-2-tigloylpaclitaxel
Role
alias
Source
HERB_v2
Preferred
No
Name
2-O-debenzoyl-2-O-tigloylpaclitaxel
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-O-debenzoyl-2-O-tigloylpaclitaxel
Role
alias
Source
HERB_v2
Preferred
No
Name
4,10beta-bis(acetyloxy)-13alpha-[[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl (2E)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,10beta-bis(acetyloxy)-13alpha-[[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl (2E)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10472971
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10472971
Role
alias
Source
itcmdb_public
Preferred
No
Name
Iso Cephalomannine
Role
alias
Source
HERB_v2
Preferred
No
Name
Iso Cephalomannine
Role
alias
Source
itcmdb_public
Preferred
No
Name
S8ZT32GU6D
Role
alias
Source
HERB_v2
Preferred
No
Name
S8ZT32GU6D
Role
alias
Source
itcmdb_public
Preferred
No
Name
YJXDCLDHHJRTGV-WBYYIXQISA-
Role
alias
Source
HERB_v2
Preferred
No
Name
YJXDCLDHHJRTGV-WBYYIXQISA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,3R,4S,7R,9S,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] (E)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,3R,4S,7R,9S,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] (E)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
173101-54-72-Debenzoyl-2-tigloylpaclitaxel2-O-debenzoyl-2-O-tigloylpaclitaxel4,10beta-bis(acetyloxy)-13alpha-[[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl (2E)-2-methylbut-2-enoateDTXSID10472971Iso CephalomannineS8ZT32GU6DYJXDCLDHHJRTGV-WBYYIXQISA-[(1S,2S,3R,4S,7R,9S,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] (E)-2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005513
Npass
NPC166498
Tcmid
4812
Pub Chem
11803607
Tcmbank
TCMBANKIN016691
Etcm Ingredient
2-Debenzoyl-2-tigloyltaxol
Itcmdb Generated
ITX-INGREDIENT-CCA1480E03C6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C45H53NO14/c1-9-23(2)40(53)59-38-36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32-24(3)29(21-45(38,55)42(32,6)7)58-41(54)34(50)33(27-16-12-10-13-17-27)46-39(52)28-18-14-11-15-19-28/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
Mol Wt
831.9120000000003
Smiles
CC=C(C)C(=O)OC1C2C(C(CC3C2(CO3)OC(=O)C)O)(C(=O)C(C4=C(C(CC1(C4(C)C)O)OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)C)OC(=O)C)C
Mol Log P
3.388100000000002
In Ch Ikey
YJXDCLDHHJRTGV-WBYYIXQISA-N
Num Hdonors
4
Drug Likeness
0.117
Num Hacceptors
14
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@@]([C@H](C[C@@H]3[C@]2(CO3)OC(=O)C)O)(C(=O)[C@@H](C4=C([C@H](C[C@@]1(C4(C)C)O)OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)C)OC(=O)C)C
Canonical Smiles
CC=C(C)C(=O)OC1C2C(C(CC3C2(CO3)OC(=O)C)O)(C(=O)C(C4=C(C(CC1(C4(C)C)O)OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)C)OC(=O)C)C
Herb Alias Names
Iso CephalomannineIsocephalomannine173101-54-7[(1S,2S,3R,4S,7R,9S,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] (E)-2-methylbut-2-enoate2-Debenzoyl-2-tigloylpaclitaxelS8ZT32GU6DYJXDCLDHHJRTGV-WBYYIXQISA-DTXSID104729712-O-debenzoyl-2-O-tigloylpaclitaxel4,10beta-bis(acetyloxy)-13alpha-[[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl (2E)-2-methylbut-2-enoate
Molecular Weight
831.350
Molecular Formula
C45H53NO14
Molecular Formula
C45H53NO14
Molecular Formula
C45H53NO14
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.683
Quantitative Estimate Of Drug Likeness（Qed）
0.153