Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28601
- Core Entity Id
- 34976
- Source Entity Count
- 1
- Preferred Name
- Ophiorine b
- Name En
- Pubchem Id
- 163184355
- Smiles Canonical
- C=CC1C2CC3=[N+](C=CC4=C3NC5=CC=CC=C45)C(C2C(=O)[O-])OC1OC6C(C(C(C(O6)CO)O)O)O
- Molecular Formula
- C26H28N2O9
- Molecular Weight
- 512.5150
- Inchikey
- MYJKHRHLAAMOED-SDNRJPNFSA-N
- Inchi
- InChI=1S/C26H28N2O9/c1-2-11-14-9-16-19-13(12-5-3-4-6-15(12)27-19)7-8-28(16)23(18(14)24(33)34)36-25(11)37-26-22(32)21(31)20(30)17(10-29)35-26/h2-8,11,14,17-18,20-23,25-26,29-32H,1,9-10H2,(H,33,34)/t11-,14-,17-,18-,20-,21+,22-,23+,25+,26+/m0/s1
- Isomeric Smiles
- C=C[C@H]1[C@@H]2CC3=[N+](C=CC4=C3NC5=CC=CC=C45)[C@@H]([C@H]2C(=O)[O-])O[C@@H]1O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.3794
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ophiorine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ophiorine B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ophiorine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ophiorine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ophiorine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ophiorine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ophiorine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
日本蛇根草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
黑岩蛇根草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI YAN SHE GEN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
RI BEN SHE GEN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Black-rock Ophiorrhiza*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Japanese Ophiorrhiza
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Ophiorine A
Role
alias
Source
HERB_v2
Preferred
No
Name
Ophiorine A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ophiorine B
Role
alias
Source
HERB_v2
Preferred
No
Name
Ophiorine B
Role
alias
Source
itcmdb_public
Preferred
No
Name
ophiorine b
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Ophiorine a日本蛇根草黑岩蛇根草HEI YAN SHE GEN CAORI BEN SHE GEN CAOBlack-rock Ophiorrhiza*Japanese Ophiorrhiza
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038211HBIN038212
Npass
NPC22158
Tcmid
1614116142
Pub Chem
163184355
Tcmbank
TCMBANKIN041274TCMBANKIN044489TCMBANKIN058034
Etcm Ingredient
Ophiorine B
Itcmdb Generated
ITX-INGREDIENT-3FB5E7D29C55ITX-INGREDIENT-46AED7C38A79ITX-INGREDIENT-9EF60E8BAD07
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H28N2O9/c1-2-11-14-9-16-19-13(12-5-3-4-6-15(12)27-19)7-8-28(16)23(18(14)24(33)34)36-25(11)37-26-22(32)21(31)20(30)17(10-29)35-26/h2-8,11,14,17-18,20-23,25-26,29-32H,1,9-10H2,(H,33,34)/t11-,14-,17-,18-,20-,21+,22-,23+,25+,26+/m0/s1
Mol Wt
512.5150000000003
Smiles
C=CC1C2CC3=[N+](C=CC4=C3NC5=CC=CC=C45)C(C2C(=O)[O-])OC1OC6C(C(C(C(O6)CO)O)O)O
Mol Log P
-1.379399999999998
In Ch Ikey
MYJKHRHLAAMOED-SDNRJPNFSA-N
Tcm Name
日本蛇根草黑岩蛇根草
Tcm Name2
HEI YAN SHE GEN CAORI BEN SHE GEN CAO
Mol2 Path
/TCM_database/2007_3d_all/16151.mol2/TCM_database/2007_3d_all/16152.mol2
Reference
2966, 2967, 2968, 45272966, 4527
Num Hdonors
5
Tcm Name En
Black-rock Ophiorrhiza*Japanese Ophiorrhiza
Drug Likeness
0.204
Num Hacceptors
9
Isomeric Smiles
C=C[C@H]1[C@@H]2CC3=[N+](C=CC4=C3NC5=CC=CC=C45)[C@@H]([C@H]2C(=O)[O-])O[C@@H]1O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O
Canonical Smiles
C=CC1C2CC3=[N+](C=CC4=C3NC5=CC=CC=C45)C(C2C(=O)[O-])OC1OC6C(C(C(C(O6)CO)O)O)O
Herb Alias Names
Ophiorine B
Molecular Weight
512.180
Molecular Formula
C26H28N2O9
Molecular Formula
C26H28N2O9
Molecular Formula
C26H28N2O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.227
Quantitative Estimate Of Drug Likeness（Qed）
0.204