ITCMDBv1
IngredientID 38489

14alpha-methyl-5alpha-ergosta-9(11),24(28)-dien-3beta-ol

C29H48O

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38489
Core Entity Id
65205
Source Entity Count
1
Preferred Name
14alpha-methyl-5alpha-ergosta-9(11),24(28)-dien-3beta-ol
Name En
Pubchem Id
21159105
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(=C([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])C(C([H])(C([H])([H])[H])C([H])([H])[H])=C([H])[H])C([H])([H])[H])C([H]) ([H])C2([H])[H])[C@@]23C([H])([H])[H])[C@@]3([H])C([H])([H])C4([H])[H])[C@]4([H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula
C29H48O
Molecular Weight
412.7020
Inchikey
NZDFEPKMVABEMH-DKKUOXMMSA-N
Inchi
InChI=1S/C29H48O/c1-19(2)20(3)8-9-21(4)24-13-16-29(7)26-11-10-22-18-23(30)12-15-27(22,5)25(26)14-17-28(24,29)6/h14,19,21-24,26,30H,3,8-13,15-18H2,1-2,4-7H3/t21-,22+,23+,24-,26-,27+,28-,29+/m1/s1
Isomeric Smiles
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C
Cas Id
Ob Score
Mol Logp
7.9449
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
5
Drug Likeness
0.4540
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
14Alpha-Methyl-5Alpha-Ergosta-9(11),24(28)-Dien-3Beta-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
14alpha-Methyl-5alpha-ergosta-9(11),24(28)-dien-3beta-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
14alpha-Methyl-5alpha-ergosta-9(11),24(28)-dien-3beta-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
14alpha-methyl-5alpha-ergosta-9(11),24(28)-dien-3beta-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
14alpha-methyl-5alpha-ergosta-9(11),24(28)-dien-3beta-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
绞股蓝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAO GU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FiveIeaf Gynostemma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14α-methyl-5α-ergosta-9(11),24(28)-dien-3β-ol
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

绞股蓝JIAO GU LANFiveIeaf Gynostemma14α-methyl-5α-ergosta-9(11),24(28)-dien-3β-ol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001363
Npass
NPC26343
Tcmid
1440831614
Sym Map
SMIT20372
Pub Chem
21159105
Tcmbank
TCMBANKIN043368
Etcm Ingredient
14alpha-Methyl-5alpha-ergosta-9(11),24(28)-dien-3beta-ol
Itcmdb Generated
ITX-INGREDIENT-0E613EDAD065ITX-INGREDIENT-80F7C8A31777

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C29H48O/c1-19(2)20(3)8-9-21(4)24-13-16-29(7)26-11-10-22-18-23(30)12-15-27(22,5)25(26)14-17-28(24,29)6/h14,19,21-24,26,30H,3,8-13,15-18H2,1-2,4-7H3/t21-,22+,23+,24-,26-,27+,28-,29+/m1/s1
Mol Wt
412.7020000000002
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(=C([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])C(C([H])(C([H])([H])[H])C([H])([H])[H])=C([H])[H])C([H])([H])[H])C([H]) ([H])C2([H])[H])[C@@]23C([H])([H])[H])[C@@]3([H])C([H])([H])C4([H])[H])[C@]4([H])C([H])([H])[C@@]1([H])O[H]
Mol Log P
7.944900000000009
Version
v2
In Ch Ikey
NZDFEPKMVABEMH-DKKUOXMMSA-N
Suppress
0
Tcm Name
绞股蓝
Tcm Name2
JIAO GU LAN
Mol2 Path
/TCM_database/2003_3d_all/5659.mol2
Reference
2
Num Hdonors
1
Tcm Name En
FiveIeaf Gynostemma
Drug Likeness
0.454
Num Hacceptors
1
Isomeric Smiles
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C
Canonical Smiles
CC(C)C(=C)CCC(C)C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4)O)C)C)C
Molecular Weight
412.370
Molecular Weight
412.7 g/mol
Molecular Formula
C29H48O
Molecular Formula
C29H48O
Molecular Formula
C29H48O
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.852
Quantitative Estimate Of Drug Likeness（Qed）
0.454