Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30546
- Core Entity Id
- 37138
- Source Entity Count
- 1
- Preferred Name
- Praecoxin a
- Name En
- Pubchem Id
- 14777390
- Smiles Canonical
- C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O)O
- Molecular Formula
- C41H28O27
- Molecular Weight
- 952.6480
- Inchikey
- KBZKILXBWBDWAU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C41H28O27/c42-12-1-7-20(29(53)24(12)48)21-10(5-16(26(50)30(21)54)64-32-11(36(56)57)4-15(45)25(49)31(32)55)37(58)63-6-17-33(66-38(7)59)34-35(41(62)65-17)68-40(61)9-3-14(44)23(47)28(52)19(9)18-8(39(60)67-34)2-13(43)22(46)27(18)51/h1-5,17,33-35,41-55,62H,6H2,(H,56,57)
- Isomeric Smiles
- C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5671
- Num H Donors
- 16
- Num H Acceptors
- 26
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.0690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Praecoxin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Praecoxin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Praecoxin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Praecoxin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tibouchina semidecandra (Melastomataceae)
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Tibouchina semidecandra (Melastomataceae)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040634
Npass
NPC121817
Tcmid
17740
Pub Chem
1477739014777391
Tcmbank
TCMBANKIN037246
Etcm Ingredient
Praecoxin A
Itcmdb Generated
ITX-INGREDIENT-212EB3D0205F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H28O27/c42-12-1-7-20(29(53)24(12)48)21-10(5-16(26(50)30(21)54)64-32-11(36(56)57)4-15(45)25(49)31(32)55)37(58)63-6-17-33(66-38(7)59)34-35(41(62)65-17)68-40(61)9-3-14(44)23(47)28(52)19(9)18-8(39(60)67-34)2-13(43)22(46)27(18)51/h1-5,17,33-35,41-55,62H,6H2,(H,56,57)
Mol Wt
952.6480000000004
Mol Log P
1.567100000000006
In Ch Ikey
KBZKILXBWBDWAU-UHFFFAOYSA-N
Tcm Name2
Tibouchina semidecandra (Melastomataceae)
Mol2 Path
/TCM_database/2007_3d_all/17754.mol2
Reference
2685,3408, 3635, 3636, 3637, 2686, 3638, 3639, 3640
Num Hdonors
16
Drug Likeness
0.069
Num Hacceptors
26
Isomeric Smiles
C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O)O
Canonical Smiles
C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O)O
Molecular Weight
952.080
Molecular Weight
952.6 g/mol
Molecular Formula
C41H28O27
Molecular Formula
C41H28O27
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.069