ITCMDBv1
IngredientID 34091

Strophanthidol

C23H34O6

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Relationship Network

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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34091
Core Entity Id
41088
Source Entity Count
1
Preferred Name
Strophanthidol
Name En
Pubchem Id
134687865
Smiles Canonical
CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)CO)O
Molecular Formula
C23H34O6
Molecular Weight
406.5190
Inchikey
ZNDMLUUNNNHNKC-HZXDTFASSA-N
Inchi
InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)CO)O
Cas Id
Ob Score
Mol Logp
1.6916
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.5200
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Strophanthidol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Strophanthidol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Strophanthidol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Strophanthidol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
黑杠柳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI GANG LIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Black Silkvine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
560-54-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
560-54-3
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 209-211-4
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 209-211-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
K1K9Y2IT7W
Role
alias
Source
itcmdb_public
Preferred
No
Name
K1K9Y2IT7W
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 87314
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-87314
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-K1K9Y2IT7W
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-K1K9Y2IT7W
Role
alias
Source
HERB_v2
Preferred
No
Name
k-Strophanthidol
Role
alias
Source
HERB_v2
Preferred
No
Name
k-Strophanthidol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

黑杠柳HEI GANG LIUBlack Silkvine3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one560-54-3EINECS 209-211-4K1K9Y2IT7WNSC 87314NSC-87314UNII-K1K9Y2IT7Wk-Strophanthidol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN044991
Tcmid
20385
Pub Chem
134687865258412
Tcmbank
TCMBANKIN039413
Etcm Ingredient
Strophanthidol
Itcmdb Generated
ITX-INGREDIENT-13198DCFA01E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1
Mol Wt
406.5190000000002
Mol Log P
1.6916
In Ch Ikey
ZNDMLUUNNNHNKC-HZXDTFASSA-N
Tcm Name
黑杠柳
Tcm Name2
HEI GANG LIU
Mol2 Path
/TCM_database/2007_3d_all/20401.mol2
Reference
1521, 2498
Num Hdonors
4
Tcm Name En
Black Silkvine
Drug Likeness
0.52
Num Hacceptors
6
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)CO)O
Canonical Smiles
CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)CO)O
Herb Alias Names
560-54-3k-StrophanthidolK1K9Y2IT7WEINECS 209-211-4NSC 87314NSC-873143-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-oneUNII-K1K9Y2IT7WNSC87314
Molecular Weight
406.240
Molecular Weight
406.5 g/mol
Molecular Formula
C23H34O6
Molecular Formula
C23H34O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.950
Quantitative Estimate Of Drug Likeness（Qed）
0.516