Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8334
- Core Entity Id
- 12433
- Source Entity Count
- 1
- Preferred Name
- 7-epicephalomannine
- Name En
- Pubchem Id
- 102468349
- Smiles Canonical
- CC=C(C)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
- Molecular Formula
- C45H53NO14
- Molecular Weight
- 831.9120
- Inchikey
- DBXFAPJCZABTDR-DBVZQHIHSA-N
- Inchi
- InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)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(29)3)42(45,6)7/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)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(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
- Cas Id
- 150547-36-7
- Ob Score
- 7.5029
- 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
7-Epicephalomannine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-Epicephalomannine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-Epicephalomannine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-epicephalomannine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-epicephalomannine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(5beta,7alpha,10beta,13alpha)-4,10-Bis(acetyloxy)-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-{[(2E)-2-methylbut-2-enoyl]amino}-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(5beta,7alpha,10beta,13alpha)-4,10-Bis(acetyloxy)-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-{[(2E)-2-methylbut-2-enoyl]amino}-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
150547-36-7
Role
alias
Source
HERB_v2
Preferred
No
Name
150547-36-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,10beta-bis(acetyloxy)-1,7alpha-dihydroxy-13alpha-[[(2R,3S)-2-hydroxy-3-[[(2E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy]-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,10beta-bis(acetyloxy)-1,7alpha-dihydroxy-13alpha-[[(2R,3S)-2-hydroxy-3-[[(2E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy]-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
7-epi-Cephalomannine
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-epi-Cephalomannine
Role
alias
Source
HERB_v2
Preferred
No
Name
7-epicephalomannine
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50747312
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50747312
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Debenzoyl-N-tigloyl-7-epi-paclitaxel (7-epi-Cephalomannine)
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Debenzoyl-N-tigloyl-7-epi-paclitaxel (7-epi-Cephalomannine)
Role
alias
Source
itcmdb_public
Preferred
No
Name
PACLITAXEL IMPURITY D [EP IMPURITY]
Role
alias
Source
HERB_v2
Preferred
No
Name
PACLITAXEL IMPURITY D [EP IMPURITY]
Role
alias
Source
itcmdb_public
Preferred
No
Name
XVD2MGZ4T5
Role
alias
Source
HERB_v2
Preferred
No
Name
XVD2MGZ4T5
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4,12-Diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-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-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-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
Aliases
Additional names normalized into the restored final schema.
(5beta,7alpha,10beta,13alpha)-4,10-Bis(acetyloxy)-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-{[(2E)-2-methylbut-2-enoyl]amino}-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate150547-36-74,10beta-bis(acetyloxy)-1,7alpha-dihydroxy-13alpha-[[(2R,3S)-2-hydroxy-3-[[(2E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy]-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate7-epi-CephalomannineDTXSID50747312N-Debenzoyl-N-tigloyl-7-epi-paclitaxel (7-epi-Cephalomannine)PACLITAXEL IMPURITY D [EP IMPURITY]XVD2MGZ4T5[(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4,12-Diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Cross References
Trusted external identifiers retained for this final record.
Cas
150547-36-7
Herb
HBIN013173
Tcmid
6867
Tcmsp
MOL011049
Sym Map
SMIT12004SMIT15254
Pub Chem
1024683494444549471314642
Tcmbank
TCMBANKIN027229
Etcm Ingredient
7-Epicephalomannine
Itcmdb Generated
ITX-INGREDIENT-DD0D2D4E3227
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)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(29)3)42(45,6)7/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
Cas Id
150547-36-7
Smiles
CC=C(C)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
Mol Log P
3.388100000000002
Version
v1,v2
In Ch Ikey
DBXFAPJCZABTDR-DBVZQHIHSA-N
Ob Score
7.502931827.5029327.503
Suppress
1
Num Hdonors
4
Drug Likeness
0.117
Num Hacceptors
14
Isomeric Smiles
C/C=C(\C)/C(=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(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
Molecule Weight
831.99
Canonical Smiles
CC=C(C)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
Herb Alias Names
7-epi-Cephalomannine150547-36-7[(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4,12-Diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoateXVD2MGZ4T5DTXSID507473124,10beta-bis(acetyloxy)-1,7alpha-dihydroxy-13alpha-[[(2R,3S)-2-hydroxy-3-[[(2E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy]-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoatePACLITAXEL IMPURITY D [EP IMPURITY]N-Debenzoyl-N-tigloyl-7-epi-paclitaxel (7-epi-Cephalomannine)(5beta,7alpha,10beta,13alpha)-4,10-Bis(acetyloxy)-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-{[(2E)-2-methylbut-2-enoyl]amino}-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
Molecular Weight
831.350
Molecular Weight
831.9
Molecule Formula
C45H53NO14
Molecular Formula
C45H53NO14
Molecular Formula
C45H53NO14
Molecular Formula
C45H53NO14
Num Rotatable Bonds
10
Link Ingredient Id
12004.0
Fda Maximum Daily Dose (Fdamdd)
0.919
Quantitative Estimate Of Drug Likeness（Qed）
0.166