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
- 28782
- Core Entity Id
- 35178
- Source Entity Count
- 1
- Preferred Name
- (+)-ovihernangerine
- Name En
- Pubchem Id
- 101702544
- Smiles Canonical
- COC1=C(C=CC2=C1C3=C4C(C2)N(CCC4=CC5=C3OCO5)C(=O)N6CCC7=CC8=C(C9=C7C6CC1=C9C2=C(C=C1)OCO2)OCO8)O
- Molecular Formula
- C37H30N2O9
- Molecular Weight
- 646.6520
- Inchikey
- GTBMZVZPTWKFDK-VXKWHMMOSA-N
- Inchi
- InChI=1S/C37H30N2O9/c1-42-33-23(40)4-2-17-10-21-27-19(12-25-35(47-15-44-25)31(27)29(17)33)6-8-38(21)37(41)39-9-7-20-13-26-36(48-16-45-26)32-28(20)22(39)11-18-3-5-24-34(30(18)32)46-14-43-24/h2-5,12-13,21-22,40H,6-11,14-16H2,1H3/t21-,22-/m0/s1
- Isomeric Smiles
- COC1=C(C=CC2=C1C3=C4[C@H](C2)N(CCC4=CC5=C3OCO5)C(=O)N6CCC7=CC8=C(C9=C7[C@@H]6CC1=C9C2=C(C=C1)OCO2)OCO8)O
- Cas Id
- Ob Score
- Mol Logp
- 5.6517
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-ovihernangerine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-ovihernangerine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-ovihernangerine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038422
Npass
NPC102421
Tcmid
16271
Pub Chem
101702544
Tcmbank
TCMBANKIN049342
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H30N2O9/c1-42-33-23(40)4-2-17-10-21-27-19(12-25-35(47-15-44-25)31(27)29(17)33)6-8-38(21)37(41)39-9-7-20-13-26-36(48-16-45-26)32-28(20)22(39)11-18-3-5-24-34(30(18)32)46-14-43-24/h2-5,12-13,21-22,40H,6-11,14-16H2,1H3/t21-,22-/m0/s1
Mol Wt
646.6520000000005
Smiles
COC1=C(C=CC2=C1C3=C4C(C2)N(CCC4=CC5=C3OCO5)C(=O)N6CCC7=CC8=C(C9=C7C6CC1=C9C2=C(C=C1)OCO2)OCO8)O
Mol Log P
5.651700000000006
In Ch Ikey
GTBMZVZPTWKFDK-VXKWHMMOSA-N
Mol2 Path
/TCM_database/2007_3d_all/16282.mol2
Reference
2858
Num Hdonors
1
Drug Likeness
0.281
Num Hacceptors
9
Isomeric Smiles
COC1=C(C=CC2=C1C3=C4[C@H](C2)N(CCC4=CC5=C3OCO5)C(=O)N6CCC7=CC8=C(C9=C7[C@@H]6CC1=C9C2=C(C=C1)OCO2)OCO8)O
Canonical Smiles
COC1=C(C=CC2=C1C3=C4C(C2)N(CCC4=CC5=C3OCO5)C(=O)N6CCC7=CC8=C(C9=C7C6CC1=C9C2=C(C=C1)OCO2)OCO8)O
Molecular Formula
C37H30N2O9
Molecular Formula
C37H30N2O9
Num Rotatable Bonds
1