IngredientID 30500

Poricoicacid g

C30H46O5

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30500
Core Entity Id: 37088
Source Entity Count: 1
Preferred Name: Poricoicacid g
Name En
Pubchem Id: 5471966
Smiles Canonical: CC(=CCCC(C1C(CC2(C1(CCC3=C2CCC(C3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C
Molecular Formula: C30H46O5
Molecular Weight: 486.6930
Inchikey: VPTZOSBKEDUOFE-KXGBKNTBSA-N
Inchi: InChI=1S/C30H46O5/c1-18(2)9-8-10-20(27(34)35)26-24(31)17-30(7)23-12-11-21(19(3)4)28(5,15-14-25(32)33)22(23)13-16-29(26,30)6/h9,20-21,24,26,31H,3,8,10-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20-,21+,24-,26+,28+,29-,30+/m1/s1
Isomeric Smiles: CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C
Cas Id
Ob Score
Mol Logp: 6.7746
Num H Donors: 3
Num H Acceptors: 3
Num Rotatable Bonds: 9
Drug Likeness: 0.3120
Polar Surface Area: 95.0000
Molecular Volume: 368.0000
Alogp: 6.0000

Names

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

Name

Poricoic acid G

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Poricoicacid G

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Poricoicacid g

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Poricoicacid g

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

poricoicacid g

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

16alpha-hydroxy-3,4-seco-lanosta-4(28),8,24-triene-3,21-dioic acid

Role

alias

Source

HERB_v2

Preferred

Name

16alpha-hydroxy-3,4-seco-lanosta-4(28),8,24-triene-3,21-dioic acid

Role

alias

Source

itcmdb_public

Preferred

Name

415724-84-4

Role

alias

Source

itcmdb_public

Preferred

Name

415724-84-4

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040763450

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040763450

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:68355

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:68355

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL138450

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL138450

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N10071

Role

alias

Source

HERB_v2

Preferred

Name

HY-N10071

Role

alias

Source

itcmdb_public

Preferred

Name

NSC715639

Role

alias

Source

itcmdb_public

Preferred

Name

NSC715639

Role

alias

Source

HERB_v2

Preferred

Name

Poricoic acid G

Role

alias

Source

HERB_v2

Preferred

Name

Poricoic acid G

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL6281406

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL6281406

Role

alias

Source

itcmdb_public

Preferred

Name

茯苓

Role

TCM_name

Source

TCMBank

Preferred

Name

Poria cocos

Role

TCM_name_en

Source

TCMBank

Preferred

Name

4.利水渗湿药(27-27)

Role

level1_name

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.利水消肿药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

water-draining and swelling-dispersing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Poricoic acid G(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid16alpha-hydroxy-3,4-seco-lanosta-4(28),8,24-triene-3,21-dioic acid415724-84-4AKOS040763450CHEBI:68355CHEMBL138450HY-N10071NSC715639SCHEMBL6281406茯苓Poria cocos4.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN040581

Npass

NPC312215

Tcmid

17713

Sym Map

SMIT17295

Pub Chem

5471966

Tcmbank

TCMBANKIN005778TCMBANKIN049761

Etcm Ingredient

Poricoic acid G

Itcmdb Generated

ITX-INGREDIENT-641F387D17EAITX-INGREDIENT-771E9D51427D

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C30H46O5/c1-18(2)9-8-10-20(27(34)35)26-24(31)17-30(7)23-12-11-21(19(3)4)28(5,15-14-25(32)33)22(23)13-16-29(26,30)6/h9,20-21,24,26,31H,3,8,10-17H2,1-2,4-7H3,(H,32,33)(H,34,35)/t20-,21+,24-,26+,28+,29-,30+/m1/s1

Mol Wt

486.6930000000003

Smiles

CC(=CCCC(C1C(CC2(C1(CCC3=C2CCC(C3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C

37 Flag

C Count

Mol Log P

6.774600000000008

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

VPTZOSBKEDUOFE-KXGBKNTBSA-N

Suppress

Tcm Name

茯苓

Mol2 Path

/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/茯苓/Structure/poricoic acid G.mol2

Reference

4616

Num Hdonors

Tcm Name En

Poria cocos

Level1 Name

4.利水渗湿药(27-27)

Level2 Name

1.利水消肿药(11-11)

Num H Donors

Drug Likeness

0.312

Num Hacceptors

Level1 Name En

dampness-resolving medicinal

Level2 Name En

water-draining and swelling-dispersing medicinal

Isomeric Smiles

CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C

Num H Acceptors

Canonical Smiles

CC(=CCCC(C1C(CC2(C1(CCC3=C2CCC(C3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C

Herb Alias Names

Poricoic acid G415724-84-4CHEBI:68355(2R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid16alpha-hydroxy-3,4-seco-lanosta-4(28),8,24-triene-3,21-dioic acidCHEMBL138450SCHEMBL6281406HY-N10071NSC715639AKOS040763450

Molecular Weight

486.330

Molecular Volume

368

Molecular Weight

486.7 g/mol

Molecular Formula

C30H46O5

Molecular Formula

C30H46O5

Molecular Formula

C30H46O5

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.094

Quantitative Estimate Of Drug Likeness（Qed）

0.312