Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27418
- Core Entity Id
- 33662
- Source Entity Count
- 1
- Preferred Name
- Neoolivil
- Name En
- Pubchem Id
- 168011935
- Smiles Canonical
- COC1=C(C=CC(=C1)C2C(C(C(O2)C3=CC(=C(C=C3)O)OCOC4=C(C=C(C=C4)C5C(C(C(O5)C6=CC(=C(C=C6)O)OC)CO)CO)OC)CO)CO)O
- Molecular Formula
- C40H46O14
- Molecular Weight
- 750.7940
- Inchikey
- DABNMTDNMZCHQH-OGQNLMRRSA-N
- Inchi
- InChI=1S/C40H46O14/c1-48-33-12-21(4-8-29(33)45)37-25(16-41)27(18-43)39(53-37)23-6-10-31(47)35(14-23)52-20-51-32-11-7-24(15-36(32)50-3)40-28(19-44)26(17-42)38(54-40)22-5-9-30(46)34(13-22)49-2/h4-15,25-28,37-47H,16-20H2,1-3H3/t25-,26-,27-,28-,37+,38+,39+,40+/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)[C@H]2[C@@H]([C@H]([C@@H](O2)C3=CC(=C(C=C3)O)OCOC4=C(C=C(C=C4)[C@H]5[C@@H]([C@H]([C@@H](O5)C6=CC(=C(C=C6)O)OC)CO)CO)OC)CO)CO)O
- Cas Id
- Ob Score
- Mol Logp
- 4.3037
- Num H Donors
- 7
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-neoolivil
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neoolivil
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neoolivil
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neoolivil
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
异株荨麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YI ZHU QIAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dioecious Nettle
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
AKOS040736056
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040736056
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-neoolivil异株荨麻YI ZHU QIAN MADioecious NettleAKOS040736056
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036700
Npass
NPC153739
Tcmid
15431
Pub Chem
168011935
Tcmbank
TCMBANKIN040772
Etcm Ingredient
(+)-neoolivil
Itcmdb Generated
ITX-INGREDIENT-2A68ED1E07CF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H46O14/c1-48-33-12-21(4-8-29(33)45)37-25(16-41)27(18-43)39(53-37)23-6-10-31(47)35(14-23)52-20-51-32-11-7-24(15-36(32)50-3)40-28(19-44)26(17-42)38(54-40)22-5-9-30(46)34(13-22)49-2/h4-15,25-28,37-47H,16-20H2,1-3H3/t25-,26-,27-,28-,37+,38+,39+,40+/m1/s1
Mol Wt
750.7940000000004
Mol Log P
4.30370000000001
In Ch Ikey
DABNMTDNMZCHQH-OGQNLMRRSA-N
Tcm Name
异株荨麻
Tcm Name2
YI ZHU QIAN MA
Mol2 Path
/TCM_database/2007_3d_all/15440.mol2
Reference
2634, 2635
Num Hdonors
7
Tcm Name En
Dioecious Nettle
Drug Likeness
0.085
Num Hacceptors
14
Isomeric Smiles
COC1=C(C=CC(=C1)[C@H]2[C@@H]([C@H]([C@@H](O2)C3=CC(=C(C=C3)O)OCOC4=C(C=C(C=C4)[C@H]5[C@@H]([C@H]([C@@H](O5)C6=CC(=C(C=C6)O)OC)CO)CO)OC)CO)CO)O
Canonical Smiles
COC1=C(C=CC(=C1)C2C(C(C(O2)C3=CC(=C(C=C3)O)OCOC4=C(C=C(C=C4)C5C(C(C(O5)C6=CC(=C(C=C6)O)OC)CO)CO)OC)CO)CO)O
Herb Alias Names
AKOS040736056
Molecular Weight
376.150
Molecular Formula
C20H24O7
Molecular Formula
C40H46O14
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.028
Quantitative Estimate Of Drug Likeness（Qed）
0.612