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
- 34357
- Core Entity Id
- 41384
- Source Entity Count
- 1
- Preferred Name
- Tabulalide d
- Name En
- Pubchem Id
- 101355660
- Smiles Canonical
- CC(=O)OCC12C(C3(CC14C(C3OC(=O)C)(C(C56C2(C(C(C7(C5CC(=O)OC7C8=COC=C8)C)OC(=O)C)O)OC(O4)(O6)C)O)O)C)CC(=O)OC
- Molecular Formula
- C35H42O17
- Molecular Weight
- 734.7040
- Inchikey
- XQYBLSBUGMZEFP-URYXBGSQSA-N
- Inchi
- InChI=1S/C35H42O17/c1-15(36)46-14-31-19(10-21(39)44-7)28(4)13-32(31)33(43,27(28)48-17(3)38)26(42)34-20-11-22(40)49-24(18-8-9-45-12-18)29(20,5)25(47-16(2)37)23(41)35(31,34)52-30(6,50-32)51-34/h8-9,12,19-20,23-27,41-43H,10-11,13-14H2,1-7H3/t19-,20-,23+,24+,25+,26-,27-,28-,29-,30?,31+,32-,33?,34-,35+/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@]12[C@@H]([C@]3(C[C@]14C([C@@H]3OC(=O)C)([C@H]([C@@]56[C@@]2([C@H]([C@@H]([C@@]7([C@H]5CC(=O)O[C@H]7C8=COC=C8)C)OC(=O)C)O)OC(O4)(O6)C)O)O)C)CC(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 0.3531
- Num H Donors
- 3
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tabulalide D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tabulalide d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tabulalide d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
麻楝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chittagong Chickrassy
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
麻楝MA LIANChittagong Chickrassy
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045326
Npass
NPC5957
Tcmid
20568
Pub Chem
101355660
Tcmbank
TCMBANKIN045805
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H42O17/c1-15(36)46-14-31-19(10-21(39)44-7)28(4)13-32(31)33(43,27(28)48-17(3)38)26(42)34-20-11-22(40)49-24(18-8-9-45-12-18)29(20,5)25(47-16(2)37)23(41)35(31,34)52-30(6,50-32)51-34/h8-9,12,19-20,23-27,41-43H,10-11,13-14H2,1-7H3/t19-,20-,23+,24+,25+,26-,27-,28-,29-,30?,31+,32-,33?,34-,35+/m1/s1
Mol Wt
734.7040000000004
Mol Log P
0.3531000000000033
In Ch Ikey
XQYBLSBUGMZEFP-URYXBGSQSA-N
Tcm Name
麻楝
Tcm Name2
MA LIAN
Mol2 Path
/TCM_database/2007_3d_all/20584.mol2
Reference
3868
Num Hdonors
3
Tcm Name En
Chittagong Chickrassy
Drug Likeness
0.253
Num Hacceptors
17
Isomeric Smiles
CC(=O)OC[C@]12[C@@H]([C@]3(C[C@]14C([C@@H]3OC(=O)C)([C@H]([C@@]56[C@@]2([C@H]([C@@H]([C@@]7([C@H]5CC(=O)O[C@H]7C8=COC=C8)C)OC(=O)C)O)OC(O4)(O6)C)O)O)C)CC(=O)OC
Canonical Smiles
CC(=O)OCC12C(C3(CC14C(C3OC(=O)C)(C(C56C2(C(C(C7(C5CC(=O)OC7C8=COC=C8)C)OC(=O)C)O)OC(O4)(O6)C)O)O)C)CC(=O)OC
Molecular Weight
734.7 g/mol
Molecular Formula
C35H42O17
Num Rotatable Bonds
7