Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7708
- Core Entity Id
- 11746
- Source Entity Count
- 1
- Preferred Name
- 6-hydroxyorthosiphol b
- Name En
- Pubchem Id
- 10930480
- Smiles Canonical
- CC(=O)OC1C(C2C(C(C(C(C2(C3C1(C(=O)C(CC3OC(=O)C4=CC=CC=C4)(C)C=C)O)C)OC(=O)C5=CC=CC=C5)O)OC(=O)C)(C)C)O
- Molecular Formula
- C38H44O12
- Molecular Weight
- 692.7580
- Inchikey
- CYRMZKDAMYRFBO-UAQNBVKUSA-N
- Inchi
- InChI=1S/C38H44O12/c1-8-36(6)19-24(49-32(43)22-15-11-9-12-16-22)27-37(7)28(25(41)31(48-21(3)40)38(27,46)34(36)45)35(4,5)29(47-20(2)39)26(42)30(37)50-33(44)23-17-13-10-14-18-23/h8-18,24-31,41-42,46H,1,19H2,2-7H3/t24-,25+,26+,27-,28+,29-,30+,31-,36+,37-,38-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1[C@H]([C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)O)OC(=O)C5=CC=CC=C5)C)O
- 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
6-hydroxyorthosiphol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-hydroxyorthosiphol b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-hydroxyorthosiphol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012465
Npass
NPC246778
Tcmid
10555
Pub Chem
10930480
Tcmbank
TCMBANKIN041167
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H44O12/c1-8-36(6)19-24(49-32(43)22-15-11-9-12-16-22)27-37(7)28(25(41)31(48-21(3)40)38(27,46)34(36)45)35(4,5)29(47-20(2)39)26(42)30(37)50-33(44)23-17-13-10-14-18-23/h8-18,24-31,41-42,46H,1,19H2,2-7H3/t24-,25+,26+,27-,28+,29-,30+,31-,36+,37-,38-/m1/s1
Mol Wt
692.7580000000003
Smiles
CC(=O)OC1C(C2C(C(C(C(C2(C3C1(C(=O)C(CC3OC(=O)C4=CC=CC=C4)(C)C=C)O)C)OC(=O)C5=CC=CC=C5)O)OC(=O)C)(C)C)O
Mol Log P
3.211100000000001
In Ch Ikey
CYRMZKDAMYRFBO-UAQNBVKUSA-N
Mol2 Path
/TCM_database/2007_3d_all/10556.mol2
Reference
4322
Num Hdonors
3
Drug Likeness
0.219
Num Hacceptors
12
Isomeric Smiles
CC(=O)O[C@@H]1[C@H]([C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)O)OC(=O)C5=CC=CC=C5)C)O
Canonical Smiles
CC(=O)OC1C(C2C(C(C(C(C2(C3C1(C(=O)C(CC3OC(=O)C4=CC=CC=C4)(C)C=C)O)C)OC(=O)C5=CC=CC=C5)O)OC(=O)C)(C)C)O
Molecular Formula
C38H44O12
Molecular Formula
C38H44O12
Num Rotatable Bonds
7