ITCMDBv1
IngredientID 2580

(2r*,3s*)-3-hydroxymethyl-9-methoxy-2-(4'-hydroxy-3',5'-dimethoxyphenyl)-2,3,6,7-tetrahydrophenanthro[4,3-b]furan-5,11-diol

C26H26O8

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2580
Core Entity Id
6056
Source Entity Count
1
Preferred Name
(2r*,3s*)-3-hydroxymethyl-9-methoxy-2-(4'-hydroxy-3',5'-dimethoxyphenyl)-2,3,6,7-tetrahydrophenanthro[4,3-b]furan-5,11-diol
Name En
Pubchem Id
11454109
Smiles Canonical
COC1=CC2=C(C(=C1)O)C3=C4C(=CC(=C3CC2)O)C(C(O4)C5=CC(=C(C(=C5)OC)O)OC)CO
Molecular Formula
C26H26O8
Molecular Weight
466.4860
Inchikey
GQYIDNGAAYLXIV-NSYGIPOTSA-N
Inchi
InChI=1S/C26H26O8/c1-31-14-6-12-4-5-15-18(28)10-16-17(11-27)25(34-26(16)23(15)22(12)19(29)9-14)13-7-20(32-2)24(30)21(8-13)33-3/h6-10,17,25,27-30H,4-5,11H2,1-3H3/t17-,25+/m1/s1
Isomeric Smiles
COC1=CC2=C(C(=C1)O)C3=C4C(=CC(=C3CC2)O)[C@H]([C@@H](O4)C5=CC(=C(C(=C5)OC)O)OC)CO
Cas Id
Ob Score
Mol Logp
3.8044
Num H Donors
4
Num H Acceptors
8
Num Rotatable Bonds
5
Drug Likeness
0.4490
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(2R*,3S*)-3-Hydroxymethyl-9-methoxy-2-(4'-hydroxy-3',5'-dimethoxyphenyl)-2,3,6,7-tetrahydrophenanthro[4,3-b]furan-5,11-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r*,3s*)-3-hydroxymethyl-9-methoxy-2-(4'-hydroxy-3',5'-dimethoxyphenyl)-2,3,6,7-tetrahydrophenanthro[4,3-b]furan-5,11-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r*,3s*)-3-hydroxymethyl-9-methoxy-2-(4'-hydroxy-3',5'-dimethoxyphenyl)-2,3,6,7-tetrahydrophenanthro[4,3-b]furan-5,11-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
鞘石豆兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAO SHI DOU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Vaginate Stonebean-orchis*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

鞘石豆兰QIAO SHI DOU LANVaginate Stonebean-orchis*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006472
Tcmid
10503
Pub Chem
11454109
Tcmbank
TCMBANKIN049236

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C26H26O8/c1-31-14-6-12-4-5-15-18(28)10-16-17(11-27)25(34-26(16)23(15)22(12)19(29)9-14)13-7-20(32-2)24(30)21(8-13)33-3/h6-10,17,25,27-30H,4-5,11H2,1-3H3/t17-,25+/m1/s1
Mol Wt
466.4860000000002
Mol Log P
3.804400000000003
In Ch Ikey
GQYIDNGAAYLXIV-NSYGIPOTSA-N
Tcm Name
鞘石豆兰
Tcm Name2
QIAO SHI DOU LAN
Mol2 Path
/TCM_database/2007_3d_all/10504.mol2
Reference
4768
Num Hdonors
4
Tcm Name En
Vaginate Stonebean-orchis*
Drug Likeness
0.449
Num Hacceptors
8
Isomeric Smiles
COC1=CC2=C(C(=C1)O)C3=C4C(=CC(=C3CC2)O)[C@H]([C@@H](O4)C5=CC(=C(C(=C5)OC)O)OC)CO
Canonical Smiles
COC1=CC2=C(C(=C1)O)C3=C4C(=CC(=C3CC2)O)C(C(O4)C5=CC(=C(C(=C5)OC)O)OC)CO
Molecular Formula
C26H26O8
Num Rotatable Bonds
5