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
- 27422
- Core Entity Id
- 33666
- Source Entity Count
- 1
- Preferred Name
- Neoorthosiphol b
- Name En
- Pubchem Id
- 10032594
- Smiles Canonical
- CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(C(C3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)C)OC(=O)C5=CC=CC=C5)O)OC(=O)C)(C)C
- Molecular Formula
- C38H44O12
- Molecular Weight
- 692.7580
- Inchikey
- HTQXQVMIWWLNLG-MYFRPNQSSA-N
- Inchi
- InChI=1S/C38H44O12/c1-8-24-28(49-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(47-20(2)39)38(29,46)34(44)37(24,7)45)35(4,5)30(48-21(3)40)27(41)31(36)50-33(43)23-17-13-10-14-18-23/h8-18,24-31,41,45-46H,1,19H2,2-7H3/t24-,25-,26+,27-,28+,29+,30+,31-,36-,37-,38-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@]([C@H]([C@H]3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)O)OC(=O)C5=CC=CC=C5)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2111
- Num H Donors
- 3
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neoorthosiphol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neoorthosiphol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
neoorthosiphol b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
雄蕊状直管草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIONG RUI ZHUANG ZHI GUAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Big-flowered Javatea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
neoorthosiphols B
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
雄蕊状直管草XIONG RUI ZHUANG ZHI GUAN CAOBig-flowered Javateaneoorthosiphols B
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036704
Npass
NPC249375
Tcmid
15435
Pub Chem
10032594
Tcmbank
TCMBANKIN008895TCMBANKIN059015
Itcmdb Generated
ITX-INGREDIENT-F6AB88B6C1B8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H44O12/c1-8-24-28(49-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(47-20(2)39)38(29,46)34(44)37(24,7)45)35(4,5)30(48-21(3)40)27(41)31(36)50-33(43)23-17-13-10-14-18-23/h8-18,24-31,41,45-46H,1,19H2,2-7H3/t24-,25-,26+,27-,28+,29+,30+,31-,36-,37-,38-/m0/s1
Mol Wt
692.7580000000003
Smiles
CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(C(C3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)C)OC(=O)C5=CC=CC=C5)O)OC(=O)C)(C)C
Mol Log P
3.211100000000002
In Ch Ikey
HTQXQVMIWWLNLG-MYFRPNQSSA-N
Tcm Name
雄蕊状直管草
Tcm Name2
XIONG RUI ZHUANG ZHI GUAN CAO
Mol2 Path
/TCM_database/2007_3d_all/15444.mol2
Reference
4322, 4741
Num Hdonors
3
Tcm Name En
Big-flowered Javatea
Drug Likeness
0.219
Num Hacceptors
12
Isomeric Smiles
CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@]([C@H]([C@H]3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)O)OC(=O)C5=CC=CC=C5)C
Canonical Smiles
CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(C(C3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)C)OC(=O)C5=CC=CC=C5)O)OC(=O)C)(C)C
Molecular Weight
692.7 g/mol
Molecular Formula
C38H44O12
Molecular Formula
C38H44O12
Num Rotatable Bonds
7