ITCMDBv1
IngredientID 32864

Scorzoneroside c

C36H56O10

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32864
Core Entity Id
39723
Source Entity Count
1
Preferred Name
Scorzoneroside c
Name En
Pubchem Id
102331239
Smiles Canonical
O([H])[C@@]([H])([C@@]([H])(O[H])[C@]([H])(O[C@@]1([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])=C([H])C(=C(C([H])([H])[C@@](C(OC([H])([H])[C@@]([H])([C@]([H])(O[H])[C@@]([H])(C([H] )([H])O[H])O[H])O[H])=O)(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])O[H])[C@]([H])(O[H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])[C@@]1(C([H]) ([H])O[H])C([H])([H])[H])O[C@]6([H])C([H])([H])[H])[C@@]6([H])O[H]
Molecular Formula
C36H56O10
Molecular Weight
648.8340
Inchikey
IZZQVEJKMNOYJB-JAEZISKXSA-N
Inchi
InChI=1S/C36H56O10/c1-19-26(40)27(41)28(42)29(45-19)46-25-10-11-32(3)22(33(25,4)17-37)9-12-34(5)23(32)8-7-20-21-15-31(2,30(43)44)13-14-36(21,18-38)24(39)16-35(20,34)6/h7-8,19,22-29,37-42H,9-18H2,1-6H3,(H,43,44)/t19-,22-,23-,24-,25+,26+,27+,28-,29+,31-,32+,33+,34-,35-,36-/m1/s1
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6C[C@](CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C(=O)O)C)C)O)O)O
Cas Id
Ob Score
Mol Logp
2.9211
Num H Donors
7
Num H Acceptors
9
Num Rotatable Bonds
5
Drug Likeness
0.2190
Polar Surface Area
247.0000
Molecular Volume
545.0000
Alogp
0.0000

Names

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

Name
Scorzoneroside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scorzoneroside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
scorzoneroside C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
scorzoneroside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Bupleurum scorzonerifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Radix Bupleuri
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

柴胡Bupleurum scorzonerifoliumRadix Bupleuri1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043456
Tcmid
19550
Pub Chem
102331239
Tcmbank
TCMBANKIN039265
Etcm Ingredient
scorzoneroside C
Itcmdb Generated
ITX-INGREDIENT-D9865C8B59C2

Attributes

Merged source attributes and domain-specific metadata.

Alog P
0
In Ch I
InChI=1S/C36H56O10/c1-19-26(40)27(41)28(42)29(45-19)46-25-10-11-32(3)22(33(25,4)17-37)9-12-34(5)23(32)8-7-20-21-15-31(2,30(43)44)13-14-36(21,18-38)24(39)16-35(20,34)6/h7-8,19,22-29,37-42H,9-18H2,1-6H3,(H,43,44)/t19-,22-,23-,24-,25+,26+,27+,28-,29+,31-,32+,33+,34-,35-,36-/m1/s1
Mol Wt
648.8340000000005
Smiles
O([H])[C@@]([H])([C@@]([H])(O[H])[C@]([H])(O[C@@]1([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])=C([H])C(=C(C([H])([H])[C@@](C(OC([H])([H])[C@@]([H])([C@]([H])(O[H])[C@@]([H])(C([H] )([H])O[H])O[H])O[H])=O)(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])O[H])[C@]([H])(O[H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])[C@@]1(C([H]) ([H])O[H])C([H])([H])[H])O[C@]6([H])C([H])([H])[H])[C@@]6([H])O[H]
37 Flag
37
C Count
41
Mol Log P
2.921100000000001
N Count
0
O Count
14
P Count
0
S Count
0
In Ch Ikey
IZZQVEJKMNOYJB-JAEZISKXSA-N
Tcm Name
柴胡
Tcm Name2
Bupleurum scorzonerifolium
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum scorzonerifolium/scorzoneroside C.mol2
Reference
2247
Num Hdonors
7
Tcm Name En
Radix Bupleuri
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Num H Donors
10
Drug Likeness
0.219
Num Hacceptors
9
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6C[C@](CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C(=O)O)C)C)O)O)O
Num H Acceptors
14
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C(=O)O)C)C)O)O)O
Molecular Weight
782.450
Molecular Volume
545
Molecular Weight
783
Molecular Formula
C41H66O14
Molecular Formula
C41H66O14
Molecular Formula
C36H56O10
Num Rotatable Bonds
5
Num Rotatable Bonds
11
Molecular Polar Surface Area
247
Fda Maximum Daily Dose (Fdamdd)
0.911
Quantitative Estimate Of Drug Likeness（Qed）
0.107