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
- 12817
- Core Entity Id
- 17417
- Source Entity Count
- 1
- Preferred Name
- Bismurrangatin
- Name En
- Pubchem Id
- 11497469
- Smiles Canonical
- CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(C3=C(C=CC4=C3OC(=O)C=C4)OC)C(C(=C)C)O)O
- Molecular Formula
- C30H30O9
- Molecular Weight
- 534.5610
- Inchikey
- HWGBLAJNKCZKTN-JQYHKRKISA-N
- Inchi
- InChI=1S/C30H30O9/c1-15(2)25(33)29(23-19(35-5)11-7-17-9-13-21(31)37-27(17)23)39-30(26(34)16(3)4)24-20(36-6)12-8-18-10-14-22(32)38-28(18)24/h7-14,25-26,29-30,33-34H,1,3H2,2,4-6H3/t25-,26-,29-,30+/m1/s1
- Isomeric Smiles
- CC(=C)[C@H]([C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O[C@@H](C3=C(C=CC4=C3OC(=O)C=C4)OC)[C@@H](C(=C)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5896
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bismurrangatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bismurrangatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bismurrangatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bismurrangatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
中华九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHONG HUA JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Common Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
中华九里香ZHONG HUA JIU LI XIANGChinese Common Jasminorange
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018631
Tcmid
2485
Pub Chem
11497469
Tcmbank
TCMBANKIN046382
Etcm Ingredient
Bismurrangatin
Itcmdb Generated
ITX-INGREDIENT-3A18EFCA5A4B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H30O9/c1-15(2)25(33)29(23-19(35-5)11-7-17-9-13-21(31)37-27(17)23)39-30(26(34)16(3)4)24-20(36-6)12-8-18-10-14-22(32)38-28(18)24/h7-14,25-26,29-30,33-34H,1,3H2,2,4-6H3/t25-,26-,29-,30+/m1/s1
Mol Wt
534.5610000000004
Mol Log P
4.589600000000006
In Ch Ikey
HWGBLAJNKCZKTN-JQYHKRKISA-N
Tcm Name
中华九里香
Tcm Name2
ZHONG HUA JIU LI XIANG
Mol2 Path
/TCM_database/2007_3d_all/02485.mol2
Reference
4510
Num Hdonors
2
Tcm Name En
Chinese Common Jasminorange
Drug Likeness
0.222
Num Hacceptors
9
Isomeric Smiles
CC(=C)[C@H]([C@@H](C1=C(C=CC2=C1OC(=O)C=C2)OC)O[C@@H](C3=C(C=CC4=C3OC(=O)C=C4)OC)[C@@H](C(=C)C)O)O
Canonical Smiles
CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(C3=C(C=CC4=C3OC(=O)C=C4)OC)C(C(=C)C)O)O
Molecular Weight
534.190
Molecular Formula
C30H30O9
Molecular Formula
C30H30O9
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.581
Quantitative Estimate Of Drug Likeness（Qed）
0.222